N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine

C20H33N3 — CID 139317394

IUPACN-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine
SMILESC=C/C(=C/C(C)=C/N=C/C)N(C=CC)C1(CNC)CCCCC1
InChIInChI=1S/C20H33N3/c1-6-14-23(19(7-2)15-18(4)16-22-8-3)20(17-21-5)12-10-9-11-13-20/h6-8,14-16,21H,2,9-13,17H2,1,3-5H3/b14-6?,18-16+,19-15-,22-8+
InChIKeyDXWUNXLATUJYKN-TWIHZVTFSA-N
MW315.51 g/mol
LogP4.81
Rot. Bonds8

About N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine

N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine (PubChem CID 139317394) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine
PubChem CID139317394
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC NameN-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine
SMILESC=C/C(=C/C(C)=C/N=C/C)N(C=CC)C1(CNC)CCCCC1
InChIInChI=1S/C20H33N3/c1-6-14-23(19(7-2)15-18(4)16-22-8-3)20(17-21-5)12-10-9-11-13-20/h6-8,14-16,21H,2,9-13,17H2,1,3-5H3/b14-6?,18-16+,19-15-,22-8+
InChIKeyDXWUNXLATUJYKN-TWIHZVTFSA-N
XLogP4.81
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine?
The IUPAC name of N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine (CID 139317394) is N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine.
What is the SMILES notation for N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine?
The canonical SMILES for N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine is C=C/C(=C/C(C)=C/N=C/C)N(C=CC)C1(CNC)CCCCC1.
What is the InChIKey of N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine?
The InChIKey is DXWUNXLATUJYKN-TWIHZVTFSA-N. The full InChI is InChI=1S/C20H33N3/c1-6-14-23(19(7-2)15-18(4)16-22-8-3)20(17-21-5)12-10-9-11-13-20/h6-8,14-16,21H,2,9-13,17H2,1,3-5H3/b14-6?,18-16+,19-15-,22-8+.
What are the key properties of N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine?
N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine has a molecular weight of 315.51 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-6-(ethylideneamino)-5-methylhexa-1,3,5-trien-3-yl]-1-(methylaminomethyl)-N-prop-1-enylcyclohexan-1-amine is sourced from PubChem (CID 139317394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).