2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine

C17H26N2O2 — CID 84752054

IUPAC2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
SMILESCC(CN)(Cc1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-17(12-18,19-8-4-2-3-5-9-19)11-14-6-7-15-16(10-14)21-13-20-15/h6-7,10H,2-5,8-9,11-13,18H2,1H3
InChIKeyHAJRSWNZAAWNPU-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.55
Rot. Bonds4

About 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine

2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine (PubChem CID 84752054) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
PubChem CID84752054
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
SMILESCC(CN)(Cc1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-17(12-18,19-8-4-2-3-5-9-19)11-14-6-7-15-16(10-14)21-13-20-15/h6-7,10H,2-5,8-9,11-13,18H2,1H3
InChIKeyHAJRSWNZAAWNPU-UHFFFAOYSA-N
XLogP2.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 84752184
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
2-(azocan-1-yl)-3-(4-methoxyphenyl)-2-methylpropan-1-amine
CID 63272832
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
N-(3-amino-2,2-dimethylpropyl)-2-(1,3-benzodioxol-5-yl)-N-methylacetamide
CID 119654330
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
1-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]piperidine
CID 176959544

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine?
The IUPAC name of 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine (CID 84752054) is 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine is CC(CN)(Cc1ccc2c(c1)OCO2)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine?
The InChIKey is HAJRSWNZAAWNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(12-18,19-8-4-2-3-5-9-19)11-14-6-7-15-16(10-14)21-13-20-15/h6-7,10H,2-5,8-9,11-13,18H2,1H3.
What are the key properties of 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine?
2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 84752054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).