1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine

C17H28N2O2 — CID 102912624

IUPAC1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
SMILESCC(C)C(CNC(CN)c1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C17H28N2O2/c1-11(2)14(12(3)4)9-19-15(8-18)13-5-6-16-17(7-13)21-10-20-16/h5-7,11-12,14-15,19H,8-10,18H2,1-4H3
InChIKeyIJOBPHYDXFGARR-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.93
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine

1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine (PubChem CID 102912624) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
PubChem CID102912624
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
SMILESCC(C)C(CNC(CN)c1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C17H28N2O2/c1-11(2)14(12(3)4)9-19-15(8-18)13-5-6-16-17(7-13)21-10-20-16/h5-7,11-12,14-15,19H,8-10,18H2,1-4H3
InChIKeyIJOBPHYDXFGARR-UHFFFAOYSA-N
XLogP2.93
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine with MolForge

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583
1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 116945872
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
1-(1,3-benzodioxol-5-yl)-N-morpholin-4-ylethane-1,2-diamine
CID 83015045
1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912496
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine
CID 65380967
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
N-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine
CID 65384605

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine (CID 102912624) is 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine is CC(C)C(CNC(CN)c1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine?
The InChIKey is IJOBPHYDXFGARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-11(2)14(12(3)4)9-19-15(8-18)13-5-6-16-17(7-13)21-10-20-16/h5-7,11-12,14-15,19H,8-10,18H2,1-4H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine?
1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine has a molecular weight of 292.42 g/mol, XLogP of 2.93, 7 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)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 102912624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).