4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine

C15H24N2O2 — CID 62066747

IUPAC4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
SMILESCCCNC(C)(CN)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H24N2O2/c1-3-8-17-15(2,10-16)7-6-12-4-5-13-14(9-12)19-11-18-13/h4-5,9,17H,3,6-8,10-11,16H2,1-2H3
InChIKeyZRLWWTIYXPKUMS-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.06
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine

4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine (PubChem CID 62066747) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
PubChem CID62066747
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
SMILESCCCNC(C)(CN)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H24N2O2/c1-3-8-17-15(2,10-16)7-6-12-4-5-13-14(9-12)19-11-18-13/h4-5,9,17H,3,6-8,10-11,16H2,1-2H3
InChIKeyZRLWWTIYXPKUMS-UHFFFAOYSA-N
XLogP2.06
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-N-cyclopentyl-2-methylbutane-1,2-diamine
CID 65383734
4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine
CID 65386040
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-(butan-2-ylamino)-2-methylbutan-1-ol
CID 61050198
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
CID 113471614
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine
CID 115985607
methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
CID 60786356
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine (CID 62066747) is 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine is CCCNC(C)(CN)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine?
The InChIKey is ZRLWWTIYXPKUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-8-17-15(2,10-16)7-6-12-4-5-13-14(9-12)19-11-18-13/h4-5,9,17H,3,6-8,10-11,16H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine?
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine has a molecular weight of 264.37 g/mol, XLogP of 2.06, 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-methyl-2-N-propylbutane-1,2-diamine is sourced from PubChem (CID 62066747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).