2-(3-chlorophenyl)-2-(propylamino)butanoic acid

C13H18ClNO2 — CID 43754042

IUPAC2-(3-chlorophenyl)-2-(propylamino)butanoic acid
SMILESCCCNC(CC)(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-3-8-15-13(4-2,12(16)17)10-6-5-7-11(14)9-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyBHNMJIRWOJYAKL-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.03
Rot. Bonds6

About 2-(3-chlorophenyl)-2-(propylamino)butanoic acid

2-(3-chlorophenyl)-2-(propylamino)butanoic acid (PubChem CID 43754042) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(propylamino)butanoic acid
PubChem CID43754042
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-(3-chlorophenyl)-2-(propylamino)butanoic acid
SMILESCCCNC(CC)(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-3-8-15-13(4-2,12(16)17)10-6-5-7-11(14)9-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyBHNMJIRWOJYAKL-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-2-(methylamino)butanoic acid
CID 43753632
2-(butan-2-ylamino)-2-(3-chlorophenyl)butanoic acid
CID 61024537
2-(3-chlorophenyl)-2-(ethylamino)butanamide
CID 60786890
2-(3-chlorophenyl)-2-methyl-N-propylpropanamide
CID 110437628
ethyl 2-(3-chlorophenyl)-2-(ethylamino)butanoate
CID 60788385
ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
CID 60788391
ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate
CID 62364965
2-amino-2-(3-chlorophenyl)butanoic acid
CID 24690469
3-(3-chlorophenyl)-3-hydroxy-2,2-dimethylpentanoic acid
CID 62396288
2-(3-chlorophenyl)-2-(cycloheptylamino)butanamide
CID 60998078
2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid
CID 60991671
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(propylamino)butanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-(propylamino)butanoic acid (CID 43754042) is 2-(3-chlorophenyl)-2-(propylamino)butanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(propylamino)butanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-(propylamino)butanoic acid is CCCNC(CC)(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(propylamino)butanoic acid?
The InChIKey is BHNMJIRWOJYAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-8-15-13(4-2,12(16)17)10-6-5-7-11(14)9-10/h5-7,9,15H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-chlorophenyl)-2-(propylamino)butanoic acid?
2-(3-chlorophenyl)-2-(propylamino)butanoic acid has a molecular weight of 255.74 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(propylamino)butanoic acid is sourced from PubChem (CID 43754042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).