3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid

C14H20ClNO3 — CID 82327680

IUPAC3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid
SMILESCOCCCN(CCC(=O)O)Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO3/c1-19-9-3-7-16(8-6-14(17)18)11-12-4-2-5-13(15)10-12/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyUXXOHXAYJVFNIX-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.65
Rot. Bonds9

About 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid

3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid (PubChem CID 82327680) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid
PubChem CID82327680
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid
SMILESCOCCCN(CCC(=O)O)Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO3/c1-19-9-3-7-16(8-6-14(17)18)11-12-4-2-5-13(15)10-12/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyUXXOHXAYJVFNIX-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-chlorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78984035
3-[(3-chlorophenyl)methyl-(3-methylbutyl)amino]propanoic acid
CID 82327698
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814
3-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]-N-phenylbenzamide
CID 87022215
3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)propanamide
CID 86913073
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
2-amino-N-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)acetamide
CID 39358840
1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea
CID 47127829
2-[benzyl(4-methoxybutyl)amino]acetic acid
CID 119134936
1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
CID 47217383
4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid
CID 122029435
3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327701

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid (CID 82327680) is 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid is COCCCN(CCC(=O)O)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid?
The InChIKey is UXXOHXAYJVFNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-19-9-3-7-16(8-6-14(17)18)11-12-4-2-5-13(15)10-12/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18).
What are the key properties of 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid?
3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid is sourced from PubChem (CID 82327680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).