(1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine

C18H32N2 — CID 126570135

IUPAC(1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine
SMILESCC/C=C(\C=C\NCC1=CCCCC1)NC(C)CCC
InChIInChI=1S/C18H32N2/c1-4-9-16(3)20-18(10-5-2)13-14-19-15-17-11-7-6-8-12-17/h10-11,13-14,16,19-20H,4-9,12,15H2,1-3H3/b14-13+,18-10+
InChIKeyCMTNUJGTLQQCJI-MXWNVFFBSA-N
MW276.47 g/mol
LogP4.66
Rot. Bonds9

About (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine

(1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine (PubChem CID 126570135) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine
PubChem CID126570135
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name(1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine
SMILESCC/C=C(\C=C\NCC1=CCCCC1)NC(C)CCC
InChIInChI=1S/C18H32N2/c1-4-9-16(3)20-18(10-5-2)13-14-19-15-17-11-7-6-8-12-17/h10-11,13-14,16,19-20H,4-9,12,15H2,1-3H3/b14-13+,18-10+
InChIKeyCMTNUJGTLQQCJI-MXWNVFFBSA-N
XLogP4.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine?
The IUPAC name of (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine (CID 126570135) is (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine?
The canonical SMILES for (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine is CC/C=C(\C=C\NCC1=CCCCC1)NC(C)CCC.
What is the InChIKey of (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine?
The InChIKey is CMTNUJGTLQQCJI-MXWNVFFBSA-N. The full InChI is InChI=1S/C18H32N2/c1-4-9-16(3)20-18(10-5-2)13-14-19-15-17-11-7-6-8-12-17/h10-11,13-14,16,19-20H,4-9,12,15H2,1-3H3/b14-13+,18-10+.
What are the key properties of (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine?
(1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine has a molecular weight of 276.47 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-N-(cyclohexen-1-ylmethyl)-3-N-pentan-2-ylhexa-1,3-diene-1,3-diamine is sourced from PubChem (CID 126570135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).