ethyl 2-[(3-methylphenyl)methylamino]butanoate

C14H21NO2 — CID 64669137

IUPACethyl 2-[(3-methylphenyl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-4-13(14(16)17-5-2)15-10-12-8-6-7-11(3)9-12/h6-9,13,15H,4-5,10H2,1-3H3
InChIKeyNHBGJLPPQLYJBH-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.43
Rot. Bonds6

About ethyl 2-[(3-methylphenyl)methylamino]butanoate

ethyl 2-[(3-methylphenyl)methylamino]butanoate (PubChem CID 64669137) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 2-[(3-methylphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3-methylphenyl)methylamino]butanoate
PubChem CID64669137
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 2-[(3-methylphenyl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-4-13(14(16)17-5-2)15-10-12-8-6-7-11(3)9-12/h6-9,13,15H,4-5,10H2,1-3H3
InChIKeyNHBGJLPPQLYJBH-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
2-[(3-methylphenyl)methylamino]butyl acetate
CID 82533309
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate
CID 82533304
N"-[(3-methylphenyl)methyl]methanetriamine
CID 144552123
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methylphenyl)methylamino]butanoate?
The IUPAC name of ethyl 2-[(3-methylphenyl)methylamino]butanoate (CID 64669137) is ethyl 2-[(3-methylphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 2-[(3-methylphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 2-[(3-methylphenyl)methylamino]butanoate is CCOC(=O)C(CC)NCc1cccc(C)c1.
What is the InChIKey of ethyl 2-[(3-methylphenyl)methylamino]butanoate?
The InChIKey is NHBGJLPPQLYJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-13(14(16)17-5-2)15-10-12-8-6-7-11(3)9-12/h6-9,13,15H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-[(3-methylphenyl)methylamino]butanoate?
ethyl 2-[(3-methylphenyl)methylamino]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methylphenyl)methylamino]butanoate is sourced from PubChem (CID 64669137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).