methyl 4-[(3-methylphenyl)methylamino]butanoate

C13H19NO2 — CID 60694757

IUPACmethyl 4-[(3-methylphenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-11-5-3-6-12(9-11)10-14-8-4-7-13(15)16-2/h3,5-6,9,14H,4,7-8,10H2,1-2H3
InChIKeyZNNZSJHKTPUVSW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-[(3-methylphenyl)methylamino]butanoate

methyl 4-[(3-methylphenyl)methylamino]butanoate (PubChem CID 60694757) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 4-[(3-methylphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-methylphenyl)methylamino]butanoate
PubChem CID60694757
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 4-[(3-methylphenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-11-5-3-6-12(9-11)10-14-8-4-7-13(15)16-2/h3,5-6,9,14H,4,7-8,10H2,1-2H3
InChIKeyZNNZSJHKTPUVSW-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.04
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-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide
CID 77030080
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
methyl 4-[3-[(2-methoxyethylamino)methyl]phenoxy]butanoate
CID 63056407
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
1-[(3-methylphenyl)methylamino]propan-2-yl pentanoate
CID 82533321
N,N-diethyl-3-[(3-methylphenyl)methylamino]propanamide
CID 54934589
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate
CID 54917794
N-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019412
methyl 3-[(3-ethoxyphenyl)methylamino]propanoate
CID 60874455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylphenyl)methylamino]butanoate?
The IUPAC name of methyl 4-[(3-methylphenyl)methylamino]butanoate (CID 60694757) is methyl 4-[(3-methylphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-methylphenyl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-methylphenyl)methylamino]butanoate is COC(=O)CCCNCc1cccc(C)c1.
What is the InChIKey of methyl 4-[(3-methylphenyl)methylamino]butanoate?
The InChIKey is ZNNZSJHKTPUVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11-5-3-6-12(9-11)10-14-8-4-7-13(15)16-2/h3,5-6,9,14H,4,7-8,10H2,1-2H3.
What are the key properties of methyl 4-[(3-methylphenyl)methylamino]butanoate?
methyl 4-[(3-methylphenyl)methylamino]butanoate has a molecular weight of 221.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methylphenyl)methylamino]butanoate is sourced from PubChem (CID 60694757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).