methyl 3-(benzylamino)butanoate

C12H17NO2 — CID 13416927

IUPACmethyl 3-(benzylamino)butanoate
SMILESCOC(=O)CC(C)NCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyBNNDKMWWUARZGQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.73
Rot. Bonds5

About methyl 3-(benzylamino)butanoate

methyl 3-(benzylamino)butanoate (PubChem CID 13416927) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3-(benzylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)butanoate
PubChem CID13416927
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3-(benzylamino)butanoate
SMILESCOC(=O)CC(C)NCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyBNNDKMWWUARZGQ-UHFFFAOYSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
methyl (3R)-3-(pyridin-4-ylmethylamino)butanoate
CID 93105938
dimethyl 2-(benzylamino)propanedioate
CID 562185
5-(benzylamino)hexan-3-one
CID 10998159
octyl 3-(benzylamino)butanoate
CID 69218907
methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate
CID 93105864
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl 3-(benzylamino)-3-cyclopropylpropanoate
CID 134161981
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)butanoate?
The IUPAC name of methyl 3-(benzylamino)butanoate (CID 13416927) is methyl 3-(benzylamino)butanoate.
What is the SMILES notation for methyl 3-(benzylamino)butanoate?
The canonical SMILES for methyl 3-(benzylamino)butanoate is COC(=O)CC(C)NCc1ccccc1.
What is the InChIKey of methyl 3-(benzylamino)butanoate?
The InChIKey is BNNDKMWWUARZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of methyl 3-(benzylamino)butanoate?
methyl 3-(benzylamino)butanoate has a molecular weight of 207.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)butanoate is sourced from PubChem (CID 13416927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).