3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride

C15H23ClN2O3 — CID 119760047

IUPAC3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCC(C)(C)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-10(16)6-14(18)17-8-15(2,3)11-4-5-12-13(7-11)20-9-19-12;/h4-5,7,10H,6,8-9,16H2,1-3H3,(H,17,18);1H
InChIKeyJNZSWRVAOIZMSQ-UHFFFAOYSA-N
MW314.81 g/mol
LogP1.97
Rot. Bonds5

About 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride

3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride (PubChem CID 119760047) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
PubChem CID119760047
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCC(C)(C)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-10(16)6-14(18)17-8-15(2,3)11-4-5-12-13(7-11)20-9-19-12;/h4-5,7,10H,6,8-9,16H2,1-3H3,(H,17,18);1H
InChIKeyJNZSWRVAOIZMSQ-UHFFFAOYSA-N
XLogP1.97
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pentanamide;hydrochloride
CID 119309892
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 52795717
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-methoxypropanamide
CID 120987990
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119309915
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide
CID 119938182
3-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]butanamide
CID 115154464

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride (CID 119760047) is 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride is CC(N)CC(=O)NCC(C)(C)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride?
The InChIKey is JNZSWRVAOIZMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-10(16)6-14(18)17-8-15(2,3)11-4-5-12-13(7-11)20-9-19-12;/h4-5,7,10H,6,8-9,16H2,1-3H3,(H,17,18);1H.
What are the key properties of 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride?
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride is sourced from PubChem (CID 119760047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).