3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid

C17H18N2O3 — CID 174869474

IUPAC3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(-c2ccc(CN)cc2)c1
InChIInChI=1S/C17H18N2O3/c1-2-16(20)19-15-8-13(7-14(9-15)17(21)22)12-5-3-11(10-18)4-6-12/h3-9H,2,10,18H2,1H3,(H,19,20)(H,21,22)
InChIKeyOSLVHJNTJYVJNW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.86
Rot. Bonds5

About 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid

3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid (PubChem CID 174869474) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid
PubChem CID174869474
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(-c2ccc(CN)cc2)c1
InChIInChI=1S/C17H18N2O3/c1-2-16(20)19-15-8-13(7-14(9-15)17(21)22)12-5-3-11(10-18)4-6-12/h3-9H,2,10,18H2,1H3,(H,19,20)(H,21,22)
InChIKeyOSLVHJNTJYVJNW-UHFFFAOYSA-N
XLogP2.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182
3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid
CID 178084000
6-[4-(aminomethyl)phenyl]naphthalene-2-carboxylic acid
CID 86081762
3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10151398
N-(3-acetylphenyl)propanamide
CID 903063
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
4-[4-(aminomethyl)phenyl]-N-phenylbenzamide
CID 91665672
[3-[4-(aminomethyl)phenyl]phenyl]urea
CID 141415129
N'-[4-(aminomethyl)phenyl]-N-(4-methylphenyl)butanediamide
CID 143641353
N-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 43152378
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
3-[[2-[4-(aminomethyl)phenyl]acetyl]amino]benzamide
CID 107811064

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid (CID 174869474) is 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)cc(-c2ccc(CN)cc2)c1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid?
The InChIKey is OSLVHJNTJYVJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-16(20)19-15-8-13(7-14(9-15)17(21)22)12-5-3-11(10-18)4-6-12/h3-9H,2,10,18H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid?
3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 174869474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).