1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine

C16H32N2 — CID 138495117

IUPAC1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine
SMILESC=CC(NCC(C)CC)NC(C)/C(C)=C/CCC
InChIInChI=1S/C16H32N2/c1-7-10-11-14(5)15(6)18-16(9-3)17-12-13(4)8-2/h9,11,13,15-18H,3,7-8,10,12H2,1-2,4-6H3/b14-11+
InChIKeyRENXURWEBYDQEH-SDNWHVSQSA-N
MW252.45 g/mol
LogP3.86
Rot. Bonds10

About 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine

1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine (PubChem CID 138495117) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine.

Molecular Properties

Compound Name1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine
PubChem CID138495117
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine
SMILESC=CC(NCC(C)CC)NC(C)/C(C)=C/CCC
InChIInChI=1S/C16H32N2/c1-7-10-11-14(5)15(6)18-16(9-3)17-12-13(4)8-2/h9,11,13,15-18H,3,7-8,10,12H2,1-2,4-6H3/b14-11+
InChIKeyRENXURWEBYDQEH-SDNWHVSQSA-N
XLogP3.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine?
The IUPAC name of 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine (CID 138495117) is 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine.
What is the SMILES notation for 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine?
The canonical SMILES for 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine is C=CC(NCC(C)CC)NC(C)/C(C)=C/CCC.
What is the InChIKey of 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine?
The InChIKey is RENXURWEBYDQEH-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H32N2/c1-7-10-11-14(5)15(6)18-16(9-3)17-12-13(4)8-2/h9,11,13,15-18H,3,7-8,10,12H2,1-2,4-6H3/b14-11+.
What are the key properties of 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine?
1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine has a molecular weight of 252.45 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methylbutyl)-1-N'-[(E)-3-methylhept-3-en-2-yl]prop-2-ene-1,1-diamine is sourced from PubChem (CID 138495117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).