(E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine

C16H32N2 — CID 140936404

IUPAC(E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine
SMILESCC1CC(NC(C)/C=C/NC(C)C)CC(C)(C)C1
InChIInChI=1S/C16H32N2/c1-12(2)17-8-7-14(4)18-15-9-13(3)10-16(5,6)11-15/h7-8,12-15,17-18H,9-11H2,1-6H3/b8-7+
InChIKeyXRVSVXODFBJXHS-BQYQJAHWSA-N
MW252.45 g/mol
LogP3.69
Rot. Bonds5

About (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine

(E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine (PubChem CID 140936404) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine
PubChem CID140936404
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name(E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine
SMILESCC1CC(NC(C)/C=C/NC(C)C)CC(C)(C)C1
InChIInChI=1S/C16H32N2/c1-12(2)17-8-7-14(4)18-15-9-13(3)10-16(5,6)11-15/h7-8,12-15,17-18H,9-11H2,1-6H3/b8-7+
InChIKeyXRVSVXODFBJXHS-BQYQJAHWSA-N
XLogP3.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine?
The IUPAC name of (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine (CID 140936404) is (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine.
What is the SMILES notation for (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine?
The canonical SMILES for (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine is CC1CC(NC(C)/C=C/NC(C)C)CC(C)(C)C1.
What is the InChIKey of (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine?
The InChIKey is XRVSVXODFBJXHS-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H32N2/c1-12(2)17-8-7-14(4)18-15-9-13(3)10-16(5,6)11-15/h7-8,12-15,17-18H,9-11H2,1-6H3/b8-7+.
What are the key properties of (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine?
(E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine has a molecular weight of 252.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-propan-2-yl-3-N-(3,3,5-trimethylcyclohexyl)but-1-ene-1,3-diamine is sourced from PubChem (CID 140936404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).