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Chemical ID: 4985031

Chemical ID:

4985031

Name [?]:

[1-(diethylaminomethyl)-2-ethoxy-ethyl] 4-aminobenzoate

SMILES [?]:

CCN(CC)CC(COCC)OC(=O)c1ccc(cc1)N

InChi [?]:

InChI=1/C16H26N2O3/c1-4-18(5-2)11-15(12-20-6-3)21-16(19)13-7-9-14(17)10-8-13/h7-10,15H,4-6,11-12,17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,11,2,4,10,16,20,17,19,6,8,15,18,7,13,21,3,14,9,12/E:(1,2)(4,5)(7,8)(9,10)/rA:21cCCNCCCCCOCCOCOCCCCCCN/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s7;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆N₂O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.84686
Area:	530.827
Solvation:	-3.42382
Coulombic:	-50.3401

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	294.389
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.11
LogP (Chemaxon):	1.72

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value