benzyl 3-(butylamino)-2-methylpropanoate

C15H23NO2 — CID 106483881

IUPACbenzyl 3-(butylamino)-2-methylpropanoate
SMILESCCCCNCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H23NO2/c1-3-4-10-16-11-13(2)15(17)18-12-14-8-6-5-7-9-14/h5-9,13,16H,3-4,10-12H2,1-2H3
InChIKeyJCNFWWJKUUOQGX-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.76
Rot. Bonds8

About benzyl 3-(butylamino)-2-methylpropanoate

benzyl 3-(butylamino)-2-methylpropanoate (PubChem CID 106483881) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is benzyl 3-(butylamino)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(butylamino)-2-methylpropanoate
PubChem CID106483881
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namebenzyl 3-(butylamino)-2-methylpropanoate
SMILESCCCCNCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H23NO2/c1-3-4-10-16-11-13(2)15(17)18-12-14-8-6-5-7-9-14/h5-9,13,16H,3-4,10-12H2,1-2H3
InChIKeyJCNFWWJKUUOQGX-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.76
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

benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
CID 106483976
benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
CID 106483936
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
N-(2-phenylmethoxypropyl)butan-1-amine
CID 62566134
benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
CID 106401798
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl 2,5-dimethyltetradecanoate
CID 177381525
benzyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 106483896

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(butylamino)-2-methylpropanoate?
The IUPAC name of benzyl 3-(butylamino)-2-methylpropanoate (CID 106483881) is benzyl 3-(butylamino)-2-methylpropanoate.
What is the SMILES notation for benzyl 3-(butylamino)-2-methylpropanoate?
The canonical SMILES for benzyl 3-(butylamino)-2-methylpropanoate is CCCCNCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(butylamino)-2-methylpropanoate?
The InChIKey is JCNFWWJKUUOQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-10-16-11-13(2)15(17)18-12-14-8-6-5-7-9-14/h5-9,13,16H,3-4,10-12H2,1-2H3.
What are the key properties of benzyl 3-(butylamino)-2-methylpropanoate?
benzyl 3-(butylamino)-2-methylpropanoate has a molecular weight of 249.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(butylamino)-2-methylpropanoate is sourced from PubChem (CID 106483881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).