2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine

C21H34N2 — CID 142304984

IUPAC2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine
SMILESC=C/C=C(\C=C)C(=C)NC(C)C(C)C(=C)NCC1CCCCC1
InChIInChI=1S/C21H34N2/c1-7-12-21(8-2)19(6)23-18(5)16(3)17(4)22-15-20-13-10-9-11-14-20/h7-8,12,16,18,20,22-23H,1-2,4,6,9-11,13-15H2,3,5H3/b21-12+
InChIKeyPARGNXRQLNZOKM-CIAFOILYSA-N
MW314.52 g/mol
LogP5.10
Rot. Bonds10

About 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine

2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine (PubChem CID 142304984) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine.

Molecular Properties

Compound Name2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine
PubChem CID142304984
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine
SMILESC=C/C=C(\C=C)C(=C)NC(C)C(C)C(=C)NCC1CCCCC1
InChIInChI=1S/C21H34N2/c1-7-12-21(8-2)19(6)23-18(5)16(3)17(4)22-15-20-13-10-9-11-14-20/h7-8,12,16,18,20,22-23H,1-2,4,6,9-11,13-15H2,3,5H3/b21-12+
InChIKeyPARGNXRQLNZOKM-CIAFOILYSA-N
XLogP5.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine?
The IUPAC name of 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine (CID 142304984) is 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine.
What is the SMILES notation for 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine?
The canonical SMILES for 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine is C=C/C=C(\C=C)C(=C)NC(C)C(C)C(=C)NCC1CCCCC1.
What is the InChIKey of 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine?
The InChIKey is PARGNXRQLNZOKM-CIAFOILYSA-N. The full InChI is InChI=1S/C21H34N2/c1-7-12-21(8-2)19(6)23-18(5)16(3)17(4)22-15-20-13-10-9-11-14-20/h7-8,12,16,18,20,22-23H,1-2,4,6,9-11,13-15H2,3,5H3/b21-12+.
What are the key properties of 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine?
2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine has a molecular weight of 314.52 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclohexylmethyl)-4-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-3-methylpent-1-ene-2,4-diamine is sourced from PubChem (CID 142304984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).