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

C14H21NO2 — CID 81355699

IUPACmethyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-11-6-8-13(9-7-11)12(2)15-10-4-5-14(16)17-3/h6-9,12,15H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyOMVYYDACELHPIN-LBPRGKRZSA-N
MW235.33 g/mol
LogP2.60
Rot. Bonds6

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

methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate (PubChem CID 81355699) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
PubChem CID81355699
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-11-6-8-13(9-7-11)12(2)15-10-4-5-14(16)17-3/h6-9,12,15H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyOMVYYDACELHPIN-LBPRGKRZSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.60
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 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
N,N-dimethyl-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanamide
CID 81356992
methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate
CID 60782435
4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356672
4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356259
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
CID 82347572
methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate
CID 60782458
3-[1-(4-methylphenyl)ethylamino]-N-propan-2-ylpropanamide
CID 55098195

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate?
The IUPAC name of methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate (CID 81355699) is methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate is COC(=O)CCCN[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate?
The InChIKey is OMVYYDACELHPIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-6-8-13(9-7-11)12(2)15-10-4-5-14(16)17-3/h6-9,12,15H,4-5,10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate?
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.60, 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-methylphenyl)ethyl]amino]butanoate is sourced from PubChem (CID 81355699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).