4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine

C16H26N2O2 — CID 65386040

IUPAC4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine
SMILESCCC(C)NC(C)(CN)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H26N2O2/c1-4-12(2)18-16(3,10-17)8-7-13-5-6-14-15(9-13)20-11-19-14/h5-6,9,12,18H,4,7-8,10-11,17H2,1-3H3
InChIKeyKSVZFAQIUWKGFV-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.45
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine

4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine (PubChem CID 65386040) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine
PubChem CID65386040
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine
SMILESCCC(C)NC(C)(CN)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H26N2O2/c1-4-12(2)18-16(3,10-17)8-7-13-5-6-14-15(9-13)20-11-19-14/h5-6,9,12,18H,4,7-8,10-11,17H2,1-3H3
InChIKeyKSVZFAQIUWKGFV-UHFFFAOYSA-N
XLogP2.45
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol
CID 61050198
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
4-(1,3-benzodioxol-5-yl)-2-N-cyclopentyl-2-methylbutane-1,2-diamine
CID 65383734
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine
CID 116641320
4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 43329607
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine
CID 115985607
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine (CID 65386040) is 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine is CCC(C)NC(C)(CN)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine?
The InChIKey is KSVZFAQIUWKGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-12(2)18-16(3,10-17)8-7-13-5-6-14-15(9-13)20-11-19-14/h5-6,9,12,18H,4,7-8,10-11,17H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine?
4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine has a molecular weight of 278.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine is sourced from PubChem (CID 65386040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).