1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine

C13H20N2O2 — CID 116934734

IUPAC1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H20N2O2/c1-13(2,15)6-5-10(14)9-3-4-11-12(7-9)17-8-16-11/h3-4,7,10H,5-6,8,14-15H2,1-2H3
InChIKeyZIPVTXOUOKXFJN-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.93
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine

1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine (PubChem CID 116934734) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
PubChem CID116934734
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H20N2O2/c1-13(2,15)6-5-10(14)9-3-4-11-12(7-9)17-8-16-11/h3-4,7,10H,5-6,8,14-15H2,1-2H3
InChIKeyZIPVTXOUOKXFJN-UHFFFAOYSA-N
XLogP1.93
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutane-1,3-diamine
CID 116933523
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine (CID 116934734) is 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine is CC(C)(N)CCC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine?
The InChIKey is ZIPVTXOUOKXFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,15)6-5-10(14)9-3-4-11-12(7-9)17-8-16-11/h3-4,7,10H,5-6,8,14-15H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine?
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine is sourced from PubChem (CID 116934734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).