1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine

C17H26N2O2 — CID 79540466

IUPAC1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine
SMILESCC(CC1CCCCCN1)NCc1cccc2c1OCO2
InChIInChI=1S/C17H26N2O2/c1-13(10-15-7-3-2-4-9-18-15)19-11-14-6-5-8-16-17(14)21-12-20-16/h5-6,8,13,15,18-19H,2-4,7,9-12H2,1H3
InChIKeyBLQDTOVYPAJXCI-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.82
Rot. Bonds5

About 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine

1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine (PubChem CID 79540466) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine
PubChem CID79540466
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine
SMILESCC(CC1CCCCCN1)NCc1cccc2c1OCO2
InChIInChI=1S/C17H26N2O2/c1-13(10-15-7-3-2-4-9-18-15)19-11-14-6-5-8-16-17(14)21-12-20-16/h5-6,8,13,15,18-19H,2-4,7,9-12H2,1H3
InChIKeyBLQDTOVYPAJXCI-UHFFFAOYSA-N
XLogP2.82
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
1-piperidin-2-yl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 79548872
N-[[2-(methoxymethyl)phenyl]methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540165
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
1-(azepan-2-yl)-N-[(2,4-difluorophenyl)methyl]propan-2-amine
CID 79560149
[3-[(1-piperidin-2-ylpropan-2-ylamino)methyl]phenyl]methanol
CID 107229716
1-(azepan-2-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)propan-2-amine
CID 79539978
N-[(4-methylphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79548722
N-(1,3-benzodioxol-4-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119298906
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine?
The IUPAC name of 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine (CID 79540466) is 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine is CC(CC1CCCCCN1)NCc1cccc2c1OCO2.
What is the InChIKey of 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine?
The InChIKey is BLQDTOVYPAJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(10-15-7-3-2-4-9-18-15)19-11-14-6-5-8-16-17(14)21-12-20-16/h5-6,8,13,15,18-19H,2-4,7,9-12H2,1H3.
What are the key properties of 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine?
1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine has a molecular weight of 290.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-N-(1,3-benzodioxol-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 79540466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).