methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate

C13H18ClNO2 — CID 81355093

IUPACmethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-10(11-5-7-12(14)8-6-11)15-9-3-4-13(16)17-2/h5-8,10,15H,3-4,9H2,1-2H3/t10-/m0/s1
InChIKeyAIGIHDUXNLDEOO-JTQLQIEISA-N
MW255.75 g/mol
LogP2.94
Rot. Bonds6

About methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate

methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate (PubChem CID 81355093) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
PubChem CID81355093
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-10(11-5-7-12(14)8-6-11)15-9-3-4-13(16)17-2/h5-8,10,15H,3-4,9H2,1-2H3/t10-/m0/s1
InChIKeyAIGIHDUXNLDEOO-JTQLQIEISA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate
CID 103917108
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593
methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
CID 60694137
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
CID 81354649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate?
The IUPAC name of methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate (CID 81355093) is methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate is COC(=O)CCCN[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate?
The InChIKey is AIGIHDUXNLDEOO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(11-5-7-12(14)8-6-11)15-9-3-4-13(16)17-2/h5-8,10,15H,3-4,9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate?
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate has a molecular weight of 255.75 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate is sourced from PubChem (CID 81355093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).