5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine

C21H31N — CID 142075819

IUPAC5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C=C(\C)C1=C(C/C=C/C)CC(NC2CCCCC2)C=C1
InChIInChI=1S/C21H31N/c1-4-6-11-18-16-20(22-19-12-8-7-9-13-19)14-15-21(18)17(3)10-5-2/h4-6,10,14-15,19-20,22H,2,7-9,11-13,16H2,1,3H3/b6-4+,17-10+
InChIKeyLHFSRTMHJACBDY-ZUCBPKHASA-N
MW297.49 g/mol
LogP5.63
Rot. Bonds6

About 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine

5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 142075819) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
PubChem CID142075819
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C=C(\C)C1=C(C/C=C/C)CC(NC2CCCCC2)C=C1
InChIInChI=1S/C21H31N/c1-4-6-11-18-16-20(22-19-12-8-7-9-13-19)14-15-21(18)17(3)10-5-2/h4-6,10,14-15,19-20,22H,2,7-9,11-13,16H2,1,3H3/b6-4+,17-10+
InChIKeyLHFSRTMHJACBDY-ZUCBPKHASA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S)-2,6-diallyl-4-methyl-1,2,3,6-tetrahydropyridinium
CID 16193239
N-(2-cyclopentylideneethyl)cyclohexanamine
CID 23646101
2,6-Diallyl-4-methyl-1,2,3,6-tetrahydropyridine
CID 2859356
N-(2-cyclohexylideneethyl)cyclohexanamine
CID 23646103
(R)-(E,E)-2-(1,3-pentadienyl)piperidine
CID 139585096
1-(Cyclohexa-1,4-dien-1-yl)-N-methylpropan-2-amine
CID 57487843
(2S,6S)-2,6-Diallyl-4-methyl-1,2,3,6-tetrahydropyridine
CID 2063692
(2S,6R)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridine
CID 1272098
2,6-Bis-(2-methyl-allyl)-1,2,3,6-tetrahydro-pyridine
CID 3123936
2,6-Diallyl-4-vinyl-1,2,3,6-tetrahydro-pyridine
CID 3143282
(2S,6R)-2,6-bis(2-methylprop-2-enyl)-1,2,5,6-tetrahydropyridine
CID 7175881
2,6-Diallyl-4-methyl-1,2,3,6-tetrahydropyridine hydrochloride
CID 16956080

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine (CID 142075819) is 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine is C=C/C=C(\C)C1=C(C/C=C/C)CC(NC2CCCCC2)C=C1.
What is the InChIKey of 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine?
The InChIKey is LHFSRTMHJACBDY-ZUCBPKHASA-N. The full InChI is InChI=1S/C21H31N/c1-4-6-11-18-16-20(22-19-12-8-7-9-13-19)14-15-21(18)17(3)10-5-2/h4-6,10,14-15,19-20,22H,2,7-9,11-13,16H2,1,3H3/b6-4+,17-10+.
What are the key properties of 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine?
5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 297.49 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 142075819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).