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

C16H17Cl2NO3 — CID 66527400

IUPAC2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)O
InChIInChI=1S/C16H17Cl2NO3/c1-9(2)15(16(20)21)19-8-11-4-6-14(22-11)12-7-10(17)3-5-13(12)18/h3-7,9,15,19H,8H2,1-2H3,(H,20,21)
InChIKeyZQOVPBDTDHIMNM-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.45
Rot. Bonds6

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

2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid (PubChem CID 66527400) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
PubChem CID66527400
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)O
InChIInChI=1S/C16H17Cl2NO3/c1-9(2)15(16(20)21)19-8-11-4-6-14(22-11)12-7-10(17)3-5-13(12)18/h3-7,9,15,19H,8H2,1-2H3,(H,20,21)
InChIKeyZQOVPBDTDHIMNM-UHFFFAOYSA-N
XLogP4.45
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 120510557
(2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid
CID 99779383
3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 167927597
2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide
CID 174288390
1-[5-(2,5-dichlorophenyl)furan-2-yl]-N-methylpropan-2-amine
CID 63084440
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
(2R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 95003401
2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid
CID 174289176

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid (CID 66527400) is 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid is CC(C)C(NCc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)O.
What is the InChIKey of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is ZQOVPBDTDHIMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-9(2)15(16(20)21)19-8-11-4-6-14(22-11)12-7-10(17)3-5-13(12)18/h3-7,9,15,19H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 342.22 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66527400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).