2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid

C12H16ClNO2 — CID 66173510

IUPAC2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
SMILESCC(Cc1ccc(Cl)cc1)NC(C)C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-8(14-9(2)12(15)16)7-10-3-5-11(13)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)
InChIKeyQLLIIVLCITUBDX-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.33
Rot. Bonds5

About 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid

2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid (PubChem CID 66173510) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
PubChem CID66173510
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
SMILESCC(Cc1ccc(Cl)cc1)NC(C)C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-8(14-9(2)12(15)16)7-10-3-5-11(13)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)
InChIKeyQLLIIVLCITUBDX-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid
CID 154885625
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylpropanamide
CID 60769951
N-[1-(4-chlorophenyl)propan-2-yl]-4-hydroxybutanamide
CID 79200504
(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 83193742
N-[1-(4-chlorophenyl)propan-2-yl]but-3-en-2-amine
CID 115898593
4-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propyl]phenol
CID 115494470
N-[1-(4-chlorophenyl)propan-2-yl]-5-hydroxypentanamide
CID 79199126
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid (CID 66173510) is 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid is CC(Cc1ccc(Cl)cc1)NC(C)C(=O)O.
What is the InChIKey of 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid?
The InChIKey is QLLIIVLCITUBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(14-9(2)12(15)16)7-10-3-5-11(13)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid?
2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid is sourced from PubChem (CID 66173510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).