3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine

C13H26N2 — CID 137384050

IUPAC3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine
SMILESC=C(CCN)NC1CCC(C(C)C)CC1
InChIInChI=1S/C13H26N2/c1-10(2)12-4-6-13(7-5-12)15-11(3)8-9-14/h10,12-13,15H,3-9,14H2,1-2H3
InChIKeyOJBUKLIWKIICME-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.65
Rot. Bonds5

About 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine

3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine (PubChem CID 137384050) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine
PubChem CID137384050
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine
SMILESC=C(CCN)NC1CCC(C(C)C)CC1
InChIInChI=1S/C13H26N2/c1-10(2)12-4-6-13(7-5-12)15-11(3)8-9-14/h10,12-13,15H,3-9,14H2,1-2H3
InChIKeyOJBUKLIWKIICME-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine?
The IUPAC name of 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine (CID 137384050) is 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine.
What is the SMILES notation for 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine?
The canonical SMILES for 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine is C=C(CCN)NC1CCC(C(C)C)CC1.
What is the InChIKey of 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine?
The InChIKey is OJBUKLIWKIICME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-10(2)12-4-6-13(7-5-12)15-11(3)8-9-14/h10,12-13,15H,3-9,14H2,1-2H3.
What are the key properties of 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine?
3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine has a molecular weight of 210.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-propan-2-ylcyclohexyl)but-3-ene-1,3-diamine is sourced from PubChem (CID 137384050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).