2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid

C18H22N2O2 — CID 165460297

IUPAC2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid
SMILESCCCN(Cc1ccccc1)c1ccc(CC(=O)O)cc1N
InChIInChI=1S/C18H22N2O2/c1-2-10-20(13-14-6-4-3-5-7-14)17-9-8-15(11-16(17)19)12-18(21)22/h3-9,11H,2,10,12-13,19H2,1H3,(H,21,22)
InChIKeyJRNPHHIDHRLYNO-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.31
Rot. Bonds7

About 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid

2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid (PubChem CID 165460297) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid
PubChem CID165460297
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid
SMILESCCCN(Cc1ccccc1)c1ccc(CC(=O)O)cc1N
InChIInChI=1S/C18H22N2O2/c1-2-10-20(13-14-6-4-3-5-7-14)17-9-8-15(11-16(17)19)12-18(21)22/h3-9,11H,2,10,12-13,19H2,1H3,(H,21,22)
InChIKeyJRNPHHIDHRLYNO-UHFFFAOYSA-N
XLogP3.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid
CID 165453038
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine
CID 66095594
2-(3-amino-4-propylphenyl)acetic acid
CID 68878432
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
6-N-benzyl-6-N-propyl-1H-indazole-5,6-diamine
CID 107489047
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676
2-[(3-aminophenyl)methyl-propylamino]benzamide
CID 60876866
N-benzyl-N-propylaniline
CID 14671265
2-(3-amino-4-pentylphenyl)acetic acid
CID 123348759
3-[3-amino-4-(diethylamino)phenyl]-N-ethyl-N-phenylpropanamide
CID 39131020
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid (CID 165460297) is 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid is CCCN(Cc1ccccc1)c1ccc(CC(=O)O)cc1N.
What is the InChIKey of 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid?
The InChIKey is JRNPHHIDHRLYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-10-20(13-14-6-4-3-5-7-14)17-9-8-15(11-16(17)19)12-18(21)22/h3-9,11H,2,10,12-13,19H2,1H3,(H,21,22).
What are the key properties of 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid?
2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid has a molecular weight of 298.39 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid is sourced from PubChem (CID 165460297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).