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

C16H22N2O2 — CID 116641320

IUPAC4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine
SMILESC#CCCNC(C)(CN)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O2/c1-3-4-9-18-16(2,11-17)8-7-13-5-6-14-15(10-13)20-12-19-14/h1,5-6,10,18H,4,7-9,11-12,17H2,2H3
InChIKeyYGISDUVAHYAWMQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.68
Rot. Bonds7

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

4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine (PubChem CID 116641320) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine
PubChem CID116641320
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine
SMILESC#CCCNC(C)(CN)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O2/c1-3-4-9-18-16(2,11-17)8-7-13-5-6-14-15(10-13)20-12-19-14/h1,5-6,10,18H,4,7-9,11-12,17H2,2H3
InChIKeyYGISDUVAHYAWMQ-UHFFFAOYSA-N
XLogP1.68
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-butan-2-yl-2-methylbutane-1,2-diamine
CID 65386040
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
CID 103903591
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile
CID 62542221
4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine
CID 115985607
4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol
CID 61050198

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine (CID 116641320) is 4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine is C#CCCNC(C)(CN)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine?
The InChIKey is YGISDUVAHYAWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-4-9-18-16(2,11-17)8-7-13-5-6-14-15(10-13)20-12-19-14/h1,5-6,10,18H,4,7-9,11-12,17H2,2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine?
4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine has a molecular weight of 274.36 g/mol, XLogP of 1.68, 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-but-3-ynyl-2-methylbutane-1,2-diamine is sourced from PubChem (CID 116641320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).