2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid

C14H20ClNO2 — CID 115250406

IUPAC2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-10(2)13(14(17)18)9-16-8-7-11-3-5-12(15)6-4-11/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyPARQOUXLVIJZFE-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.83
Rot. Bonds7

About 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid

2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid (PubChem CID 115250406) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
PubChem CID115250406
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-10(2)13(14(17)18)9-16-8-7-11-3-5-12(15)6-4-11/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyPARQOUXLVIJZFE-UHFFFAOYSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250409
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanoic acid
CID 64582443
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220451
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanamide
CID 103247068
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
N-[2-(4-chlorophenyl)ethyl]-2,4-dimethylpentan-1-amine
CID 114200118
N-[2-(4-chlorophenyl)ethyl]-2-phenylpropan-1-amine;hydrochloride
CID 17208769
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
CID 170776958
1-[2-(4-chlorophenyl)ethylamino]-2-methylpropan-1-ol
CID 121016044

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid (CID 115250406) is 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid?
The InChIKey is PARQOUXLVIJZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)13(14(17)18)9-16-8-7-11-3-5-12(15)6-4-11/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid?
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid has a molecular weight of 269.77 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).