2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid

C17H20ClNO3 — CID 66528004

IUPAC2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIInChI=1S/C17H20ClNO3/c1-11(2)8-15(17(20)21)19-10-14-6-7-16(22-14)12-4-3-5-13(18)9-12/h3-7,9,11,15,19H,8,10H2,1-2H3,(H,20,21)
InChIKeyOCBJPQWNMISBRS-UHFFFAOYSA-N
MW321.80 g/mol
LogP4.19
Rot. Bonds7

About 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid

2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid (PubChem CID 66528004) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
PubChem CID66528004
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIInChI=1S/C17H20ClNO3/c1-11(2)8-15(17(20)21)19-10-14-6-7-16(22-14)12-4-3-5-13(18)9-12/h3-7,9,11,15,19H,8,10H2,1-2H3,(H,20,21)
InChIKeyOCBJPQWNMISBRS-UHFFFAOYSA-N
XLogP4.19
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
(2R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 95003401
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(1R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622797
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058476
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-phenylmethanamine
CID 4723692
(1S)-N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622609
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid (CID 66528004) is 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1ccc(-c2cccc(Cl)c2)o1)C(=O)O.
What is the InChIKey of 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is OCBJPQWNMISBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-11(2)8-15(17(20)21)19-10-14-6-7-16(22-14)12-4-3-5-13(18)9-12/h3-7,9,11,15,19H,8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid?
2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 321.80 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66528004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).