3-amino-3-(4-chlorophenyl)propanoic acid;azane

C9H13ClN2O2 — CID 175752194

IUPAC3-amino-3-(4-chlorophenyl)propanoic acid;azane
SMILESN.NC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2.H3N/c10-7-3-1-6(2-4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H3
InChIKeyXPBNJPOCSRAKIJ-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.98
Rot. Bonds3

About 3-amino-3-(4-chlorophenyl)propanoic acid;azane

3-amino-3-(4-chlorophenyl)propanoic acid;azane (PubChem CID 175752194) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)propanoic acid;azane.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)propanoic acid;azane
PubChem CID175752194
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-amino-3-(4-chlorophenyl)propanoic acid;azane
SMILESN.NC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2.H3N/c10-7-3-1-6(2-4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H3
InChIKeyXPBNJPOCSRAKIJ-UHFFFAOYSA-N
XLogP1.98
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(4-chlorophenyl)propanamide
CID 29060060
3-amino-3-(4-chlorophenyl)-N'-methylpropanehydrazide
CID 116849632
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
(3R)-3-amino-3-(4-ethynylphenyl)propanoic acid
CID 130649831
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
(3S)-3-amino-N-[(1S)-1-(4-chlorophenyl)propyl]-3-phenylpropanamide
CID 124684118
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid
CID 131224032
3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
CID 170872427
4-amino-3-(4-chlorophenyl)hexanoic acid
CID 66099214

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chlorophenyl)propanoic acid;azane?
The IUPAC name of 3-amino-3-(4-chlorophenyl)propanoic acid;azane (CID 175752194) is 3-amino-3-(4-chlorophenyl)propanoic acid;azane.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)propanoic acid;azane?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)propanoic acid;azane is N.NC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)propanoic acid;azane?
The InChIKey is XPBNJPOCSRAKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.H3N/c10-7-3-1-6(2-4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H3.
What are the key properties of 3-amino-3-(4-chlorophenyl)propanoic acid;azane?
3-amino-3-(4-chlorophenyl)propanoic acid;azane has a molecular weight of 216.67 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)propanoic acid;azane is sourced from PubChem (CID 175752194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).