1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine

C17H26N2O2 — CID 78973599

IUPAC1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCN(C1CC1)C(CN)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H26N2O2/c1-12(2)7-8-19(14-4-5-14)15(10-18)13-3-6-16-17(9-13)21-11-20-16/h3,6,9,12,14-15H,4-5,7-8,10-11,18H2,1-2H3
InChIKeyLSDAXIBSSABGAT-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.93
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine

1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 78973599) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
PubChem CID78973599
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCN(C1CC1)C(CN)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H26N2O2/c1-12(2)7-8-19(14-4-5-14)15(10-18)13-3-6-16-17(9-13)21-11-20-16/h3,6,9,12,14-15H,4-5,7-8,10-11,18H2,1-2H3
InChIKeyLSDAXIBSSABGAT-UHFFFAOYSA-N
XLogP2.93
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylethyl)-N-methylethane-1,2-diamine
CID 43568969
N-cyclopropyl-1-(4-cyclopropylphenyl)-N-(3-methylbutyl)ethane-1,2-diamine
CID 79969641
N-cyclopropyl-1-[4-(methoxymethyl)phenyl]-N-(3-methylbutyl)ethane-1,2-diamine
CID 79013721
1-(3-chloro-5-fluorophenyl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114453344
N-cyclopropyl-1-(3,4-dimethylphenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 55002447
1-(1,3-benzodioxol-5-yl)-N-butyl-N-ethylethane-1,2-diamine
CID 43327444
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 43264160
1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 115380381
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
N-cyclopropyl-1-(3,4-dimethylphenyl)-N-propylethane-1,2-diamine
CID 43753483
N-cyclopropyl-N-(3-methylbutyl)-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
CID 79026972

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine (CID 78973599) is 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine is CC(C)CCN(C1CC1)C(CN)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is LSDAXIBSSABGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)7-8-19(14-4-5-14)15(10-18)13-3-6-16-17(9-13)21-11-20-16/h3,6,9,12,14-15H,4-5,7-8,10-11,18H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine?
1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 290.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 78973599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).