4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid

C16H19N3O2 — CID 175262787

IUPAC4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid
SMILESNCc1ccc(NCCc2ccc(C(=O)O)cc2)c(N)c1
InChIInChI=1S/C16H19N3O2/c17-10-12-3-6-15(14(18)9-12)19-8-7-11-1-4-13(5-2-11)16(20)21/h1-6,9,19H,7-8,10,17-18H2,(H,20,21)
InChIKeyNIDZEKPGMNKDAI-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.08
Rot. Bonds6

About 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid

4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid (PubChem CID 175262787) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid
PubChem CID175262787
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid
SMILESNCc1ccc(NCCc2ccc(C(=O)O)cc2)c(N)c1
InChIInChI=1S/C16H19N3O2/c17-10-12-3-6-15(14(18)9-12)19-8-7-11-1-4-13(5-2-11)16(20)21/h1-6,9,19H,7-8,10,17-18H2,(H,20,21)
InChIKeyNIDZEKPGMNKDAI-UHFFFAOYSA-N
XLogP2.08
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
1-[3-amino-4-(2-phenylethylamino)phenyl]ethanone
CID 96664330
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide
CID 100622291
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine
CID 82502920
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174267130
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid (CID 175262787) is 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid is NCc1ccc(NCCc2ccc(C(=O)O)cc2)c(N)c1.
What is the InChIKey of 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid?
The InChIKey is NIDZEKPGMNKDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-10-12-3-6-15(14(18)9-12)19-8-7-11-1-4-13(5-2-11)16(20)21/h1-6,9,19H,7-8,10,17-18H2,(H,20,21).
What are the key properties of 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid?
4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid is sourced from PubChem (CID 175262787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).