1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate

C16H25NO2 — CID 82531968

IUPAC1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)CNCCC(C)C)c1
InChIInChI=1S/C16H25NO2/c1-12(2)8-9-17-11-14(4)19-16(18)15-7-5-6-13(3)10-15/h5-7,10,12,14,17H,8-9,11H2,1-4H3
InChIKeyLNCJBXXWUQDQKY-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.18
Rot. Bonds7

About 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate

1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate (PubChem CID 82531968) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate.

Molecular Properties

Compound Name1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate
PubChem CID82531968
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)CNCCC(C)C)c1
InChIInChI=1S/C16H25NO2/c1-12(2)8-9-17-11-14(4)19-16(18)15-7-5-6-13(3)10-15/h5-7,10,12,14,17H,8-9,11H2,1-4H3
InChIKeyLNCJBXXWUQDQKY-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.18
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

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CID 531573
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CID 7382067
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382064
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
CID 11870132
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013
2-(3-methylbutylamino)ethyl 3-chlorobenzoate
CID 82532030
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
tridecan-5-yl 3-methylbenzoate
CID 531568

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate?
The IUPAC name of 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate (CID 82531968) is 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate.
What is the SMILES notation for 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate?
The canonical SMILES for 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate is Cc1cccc(C(=O)OC(C)CNCCC(C)C)c1.
What is the InChIKey of 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate?
The InChIKey is LNCJBXXWUQDQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)8-9-17-11-14(4)19-16(18)15-7-5-6-13(3)10-15/h5-7,10,12,14,17H,8-9,11H2,1-4H3.
What are the key properties of 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate?
1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate has a molecular weight of 263.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate is sourced from PubChem (CID 82531968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).