3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid

C14H14ClNO3 — CID 102536585

IUPAC3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C14H14ClNO3/c15-12-4-2-1-3-11(12)13-6-5-10(19-13)9-16-8-7-14(17)18/h1-6,16H,7-9H2,(H,17,18)
InChIKeyTVCOWRDHCDYBAY-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.16
Rot. Bonds6

About 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid

3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid (PubChem CID 102536585) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid
PubChem CID102536585
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C14H14ClNO3/c15-12-4-2-1-3-11(12)13-6-5-10(19-13)9-16-8-7-14(17)18/h1-6,16H,7-9H2,(H,17,18)
InChIKeyTVCOWRDHCDYBAY-UHFFFAOYSA-N
XLogP3.16
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.16
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

2-[2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17056570
3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
CID 120913183
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 6473076
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17056556
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66528110
(2S)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 99124959
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210309
1-[5-(2-chlorophenyl)furan-2-yl]-N-methylmethanamine;hydrochloride
CID 6473590
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6473098
3-butoxy-N-[[5-(2-chlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207893
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 91838469
[5-(2-chlorophenyl)furan-2-yl]methanol
CID 4796268

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid (CID 102536585) is 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid?
The InChIKey is TVCOWRDHCDYBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c15-12-4-2-1-3-11(12)13-6-5-10(19-13)9-16-8-7-14(17)18/h1-6,16H,7-9H2,(H,17,18).
What are the key properties of 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid?
3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid has a molecular weight of 279.72 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 102536585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).