2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid

C13H15ClN2O4 — CID 62101944

IUPAC2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC1CC1
InChIInChI=1S/C13H15ClN2O4/c14-11-4-3-10(12(5-11)16(19)20)7-15(8-13(17)18)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,18)
InChIKeyWGTJIBDELKZJHH-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.54
Rot. Bonds7

About 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid

2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 62101944) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID62101944
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC1CC1
InChIInChI=1S/C13H15ClN2O4/c14-11-4-3-10(12(5-11)16(19)20)7-15(8-13(17)18)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,18)
InChIKeyWGTJIBDELKZJHH-UHFFFAOYSA-N
XLogP2.54
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 88625896
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid
CID 114078379
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
CID 66078529
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
2-[(2-cyanophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656617

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid (CID 62101944) is 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC1CC1.
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is WGTJIBDELKZJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-11-4-3-10(12(5-11)16(19)20)7-15(8-13(17)18)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,18).
What are the key properties of 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid?
2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 298.73 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 62101944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).