2-[(3-aminophenyl)methyl-propylamino]butanoic acid

C14H22N2O2 — CID 64660954

IUPAC2-[(3-aminophenyl)methyl-propylamino]butanoic acid
SMILESCCCN(Cc1cccc(N)c1)C(CC)C(=O)O
InChIInChI=1S/C14H22N2O2/c1-3-8-16(13(4-2)14(17)18)10-11-6-5-7-12(15)9-11/h5-7,9,13H,3-4,8,10,15H2,1-2H3,(H,17,18)
InChIKeyPRVORFFBKNRRAB-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.34
Rot. Bonds7

About 2-[(3-aminophenyl)methyl-propylamino]butanoic acid

2-[(3-aminophenyl)methyl-propylamino]butanoic acid (PubChem CID 64660954) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-propylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-propylamino]butanoic acid
PubChem CID64660954
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-[(3-aminophenyl)methyl-propylamino]butanoic acid
SMILESCCCN(Cc1cccc(N)c1)C(CC)C(=O)O
InChIInChI=1S/C14H22N2O2/c1-3-8-16(13(4-2)14(17)18)10-11-6-5-7-12(15)9-11/h5-7,9,13H,3-4,8,10,15H2,1-2H3,(H,17,18)
InChIKeyPRVORFFBKNRRAB-UHFFFAOYSA-N
XLogP2.34
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.34
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-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]butanamide
CID 62899868
2-[(3-aminophenyl)methyl-propylamino]-N-propan-2-ylpropanamide
CID 43459791
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
N-[(3-aminophenyl)methyl]-2-phenyl-N-propylacetamide
CID 43459651
ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate
CID 43459708
N-[(3-aminophenyl)methyl]-4-chloro-N-propylbenzamide
CID 43459684
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide
CID 43383975
2-(3-amino-N-propylanilino)pentanoic acid
CID 83041157
N-[(3-aminophenyl)methyl]-N-propylpentanamide
CID 43383967
N-[(3-aminophenyl)methyl]-2-methoxy-2-methyl-N-propylpropanamide
CID 103017662
2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-butan-2-ylacetamide
CID 43460260

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-propylamino]butanoic acid?
The IUPAC name of 2-[(3-aminophenyl)methyl-propylamino]butanoic acid (CID 64660954) is 2-[(3-aminophenyl)methyl-propylamino]butanoic acid.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-propylamino]butanoic acid?
The canonical SMILES for 2-[(3-aminophenyl)methyl-propylamino]butanoic acid is CCCN(Cc1cccc(N)c1)C(CC)C(=O)O.
What is the InChIKey of 2-[(3-aminophenyl)methyl-propylamino]butanoic acid?
The InChIKey is PRVORFFBKNRRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-8-16(13(4-2)14(17)18)10-11-6-5-7-12(15)9-11/h5-7,9,13H,3-4,8,10,15H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-aminophenyl)methyl-propylamino]butanoic acid?
2-[(3-aminophenyl)methyl-propylamino]butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-propylamino]butanoic acid is sourced from PubChem (CID 64660954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).