4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine

C19H31N — CID 123388806

IUPAC4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine
SMILESC=CCC=C(/N=C(\C)C(C)CC1CCCC1)/C(C)=C/C
InChIInChI=1S/C19H31N/c1-6-8-13-19(15(3)7-2)20-17(5)16(4)14-18-11-9-10-12-18/h6-7,13,16,18H,1,8-12,14H2,2-5H3/b15-7+,19-13?,20-17+
InChIKeyHNJBRSOTRVJMQW-LRTOSUHWSA-N
MW273.46 g/mol
LogP6.09
Rot. Bonds7

About 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine

4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine (PubChem CID 123388806) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine.

Molecular Properties

Compound Name4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine
PubChem CID123388806
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine
SMILESC=CCC=C(/N=C(\C)C(C)CC1CCCC1)/C(C)=C/C
InChIInChI=1S/C19H31N/c1-6-8-13-19(15(3)7-2)20-17(5)16(4)14-18-11-9-10-12-18/h6-7,13,16,18H,1,8-12,14H2,2-5H3/b15-7+,19-13?,20-17+
InChIKeyHNJBRSOTRVJMQW-LRTOSUHWSA-N
XLogP6.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7Z,9Z,11E)-8-fluoro-9-methyl-N-[(Z)-pent-2-en-3-yl]-7-propan-2-yltrideca-7,9,11-trien-3-imine
CID 174349263
3-cyclopentyl-2-methyl-6H-indole
CID 69721720
2-Methylidene-4-pentyl-4,5,6,7-tetrahydroindole
CID 70432920
3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine
CID 90738048
3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene
CID 91595142
N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine
CID 123167041
N-(1-cyclopentylidenehexa-2,3-dienyl)-4-(3-methylbutyl)cyclohexan-1-imine
CID 123400833
1-(2-ethylhexyl)-1H-benzo[a]carbazole
CID 123864090
(E)-5-cyclopenta-1,3-dien-1-yl-N-[(2Z,7Z)-5-ethenyl-4,6-dimethylnona-2,7-dien-3-yl]hept-5-en-2-imine
CID 126661368
(Z,5E)-5-ethylidene-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-8-methylnon-2-en-4-imine
CID 129215166
(Z)-N-[(4E)-4-ethenyl-5-ethyl-2,6-dimethylhepta-2,4-dien-3-yl]-2-methylnon-7-en-4-imine
CID 132094818
(6E,8Z)-3-ethyl-6,7-dimethyl-N-prop-1-en-2-yldeca-6,8-dien-5-imine
CID 134293805

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine?
The IUPAC name of 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine (CID 123388806) is 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine.
What is the SMILES notation for 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine?
The canonical SMILES for 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine is C=CCC=C(/N=C(\C)C(C)CC1CCCC1)/C(C)=C/C.
What is the InChIKey of 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine?
The InChIKey is HNJBRSOTRVJMQW-LRTOSUHWSA-N. The full InChI is InChI=1S/C19H31N/c1-6-8-13-19(15(3)7-2)20-17(5)16(4)14-18-11-9-10-12-18/h6-7,13,16,18H,1,8-12,14H2,2-5H3/b15-7+,19-13?,20-17+.
What are the key properties of 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine?
4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine has a molecular weight of 273.46 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine is sourced from PubChem (CID 123388806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).