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

C16H18ClNO3 — CID 66528110

IUPAC2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C16H18ClNO3/c1-10(2)15(16(19)20)18-9-11-7-8-14(21-11)12-5-3-4-6-13(12)17/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)
InChIKeySRSMOOQHPQUDAB-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.80
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid (PubChem CID 66528110) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
PubChem CID66528110
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C16H18ClNO3/c1-10(2)15(16(19)20)18-9-11-7-8-14(21-11)12-5-3-4-6-13(12)17/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)
InChIKeySRSMOOQHPQUDAB-UHFFFAOYSA-N
XLogP3.80
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 99124959
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66527400
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119368356
(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 120510557
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211422
3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 102536585
1-[5-(2-chlorophenyl)furan-2-yl]-N-methylmethanamine;hydrochloride
CID 6473590
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
(2R)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987962
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-methylpropan-2-amine
CID 6471479
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid (CID 66528110) is 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid is CC(C)C(NCc1ccc(-c2ccccc2Cl)o1)C(=O)O.
What is the InChIKey of 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is SRSMOOQHPQUDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10(2)15(16(19)20)18-9-11-7-8-14(21-11)12-5-3-4-6-13(12)17/h3-8,10,15,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 307.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66528110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).