1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine

C13H20N2O2 — CID 115136120

IUPAC1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H20N2O2/c1-13(2,14)8-15-6-5-10-3-4-11-12(7-10)17-9-16-11/h3-4,7,15H,5-6,8-9,14H2,1-2H3
InChIKeyYZZULZYSHCTCHB-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.28
Rot. Bonds5

About 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine

1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine (PubChem CID 115136120) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
PubChem CID115136120
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H20N2O2/c1-13(2,14)8-15-6-5-10-3-4-11-12(7-10)17-9-16-11/h3-4,7,15H,5-6,8-9,14H2,1-2H3
InChIKeyYZZULZYSHCTCHB-UHFFFAOYSA-N
XLogP1.28
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-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

N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414337
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
2-(1,3-benzodioxol-5-yl)-N-[(3-tert-butyl-1,2-oxazol-4-yl)methyl]ethanamine;hydrochloride
CID 154577584
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine (CID 115136120) is 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine is CC(C)(N)CNCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine?
The InChIKey is YZZULZYSHCTCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,14)8-15-6-5-10-3-4-11-12(7-10)17-9-16-11/h3-4,7,15H,5-6,8-9,14H2,1-2H3.
What are the key properties of 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine?
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 115136120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).