4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid

C12H16ClNO2 — CID 81372584

IUPAC4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
SMILESC[C@@H](NCCCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyOUWNXHDUMFNXSQ-SECBINFHSA-N
MW241.72 g/mol
LogP2.86
Rot. Bonds6

About 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid

4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid (PubChem CID 81372584) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
PubChem CID81372584
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
SMILESC[C@@H](NCCCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyOUWNXHDUMFNXSQ-SECBINFHSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.86
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

4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721510
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid?
The IUPAC name of 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid (CID 81372584) is 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid is C[C@@H](NCCCC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid?
The InChIKey is OUWNXHDUMFNXSQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid?
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid is sourced from PubChem (CID 81372584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).