3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid

C14H20ClNO2 — CID 82327708

IUPAC3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
SMILESCC(CN(Cc1cccc(Cl)c1)C(C)C)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-10(2)16(8-11(3)14(17)18)9-12-5-4-6-13(15)7-12/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeyUOAMLFZGDJJDDV-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.27
Rot. Bonds6

About 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid

3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid (PubChem CID 82327708) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
PubChem CID82327708
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
SMILESCC(CN(Cc1cccc(Cl)c1)C(C)C)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-10(2)16(8-11(3)14(17)18)9-12-5-4-6-13(15)7-12/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeyUOAMLFZGDJJDDV-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327701
3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327706
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
ethyl 2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetate
CID 60775299
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330515
2-[(3-chlorophenyl)methyl-propan-2-ylamino]-N-(phenylcarbamoyl)acetamide
CID 60512943
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725
N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 90144753
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 61417134
3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680513

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid (CID 82327708) is 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid is CC(CN(Cc1cccc(Cl)c1)C(C)C)C(=O)O.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid?
The InChIKey is UOAMLFZGDJJDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)16(8-11(3)14(17)18)9-12-5-4-6-13(15)7-12/h4-7,10-11H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid?
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid has a molecular weight of 269.77 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82327708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).