3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine

C16H25N3O2 — CID 84752184

IUPAC3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(C(C)(CN)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H25N3O2/c1-16(11-17,19-7-5-18(2)6-8-19)10-13-3-4-14-15(9-13)21-12-20-14/h3-4,9H,5-8,10-12,17H2,1-2H3
InChIKeySQJWSVFBZOYEHX-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.92
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine

3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 84752184) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID84752184
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(C(C)(CN)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H25N3O2/c1-16(11-17,19-7-5-18(2)6-8-19)10-13-3-4-14-15(9-13)21-12-20-14/h3-4,9H,5-8,10-12,17H2,1-2H3
InChIKeySQJWSVFBZOYEHX-UHFFFAOYSA-N
XLogP0.92
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 84752054
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
3-(3-ethoxyphenyl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 84752180
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
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
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134817
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
2-methyl-2-(4-methylpiperazin-1-yl)-4-phenylbutan-1-amine
CID 24699122
N-(3-amino-2,2-dimethylpropyl)-2-(1,3-benzodioxol-5-yl)-N-methylacetamide
CID 119654330
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine (CID 84752184) is 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(C(C)(CN)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is SQJWSVFBZOYEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(11-17,19-7-5-18(2)6-8-19)10-13-3-4-14-15(9-13)21-12-20-14/h3-4,9H,5-8,10-12,17H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine?
3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 291.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 84752184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).