3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid

C13H18ClNO3 — CID 102536603

IUPAC3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
SMILESCCCOc1ccc(Cl)cc1CNCCC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-2-7-18-12-4-3-11(14)8-10(12)9-15-6-5-13(16)17/h3-4,8,15H,2,5-7,9H2,1H3,(H,16,17)
InChIKeyIESPMLGWWGVCFT-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.69
Rot. Bonds8

About 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid

3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid (PubChem CID 102536603) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
PubChem CID102536603
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
SMILESCCCOc1ccc(Cl)cc1CNCCC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-2-7-18-12-4-3-11(14)8-10(12)9-15-6-5-13(16)17/h3-4,8,15H,2,5-7,9H2,1H3,(H,16,17)
InChIKeyIESPMLGWWGVCFT-UHFFFAOYSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076804
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
4-[4-chloro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79360985
N-[(5-chloro-2-propoxyphenyl)methyl]-2-ethoxypropanamide
CID 119071472
N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 43278002
4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
CID 119170646
2-[4-chloro-2-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17054022
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 63058240
1-[(5-chloro-2-propoxyphenyl)methyl]-2-phenylhydrazine
CID 169384738
6-(5-chloro-2-propoxyanilino)-6-oxohexanoic acid
CID 60934091

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid (CID 102536603) is 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid is CCCOc1ccc(Cl)cc1CNCCC(=O)O.
What is the InChIKey of 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid?
The InChIKey is IESPMLGWWGVCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-2-7-18-12-4-3-11(14)8-10(12)9-15-6-5-13(16)17/h3-4,8,15H,2,5-7,9H2,1H3,(H,16,17).
What are the key properties of 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid?
3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 102536603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).