ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6719769

Chemical ID:

6719769

Name [?]:

N-[(4-ethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrrol-1-yl)aniline

SMILES [?]:

CCOc1ccc(cc1)CNc2ccc(cc2)[NH+]3CCCC3

InChi [?]:

InChI=1/C19H24N2O/c1-2-22-19-11-5-16(6-12-19)15-20-17-7-9-18(10-8-17)21-13-3-4-14-21/h5-12,20H,2-4,13-15H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,20,21,6,8,13,17,14,16,5,9,19,22,10,7,12,15,4,11,18,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:22nCCOCCCCCCCNCCCCCCN+CCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅N₂O+
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.5601
Area:	530.563
Solvation:	-31.8242
Coulombic:	9.15311

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.415
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.43
LogP (Chemaxon):	4.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value