ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7109577

Chemical ID:

7109577

Name [?]:

N-[(4-benzyloxyphenyl)methyl]-1-(p-tolyl)methanamine

SMILES [?]:

Cc1ccc(cc1)CNCc2ccc(cc2)OCc3ccccc3

InChi [?]:

InChI=1/C22H23NO/c1-18-7-9-19(10-8-18)15-23-16-20-11-13-22(14-12-20)24-17-21-5-3-2-4-6-21/h2-14,23H,15-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,23,20,24,3,7,4,6,12,16,13,15,8,10,18,2,5,11,19,14,9,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCNCCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃NO
All Atoms:	47
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2579
Area:	576.462
Solvation:	-3.15366
Coulombic:	-20.3911

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	317.424
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.31
LogP (Chemaxon):	5.34

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