[4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine

C17H27N — CID 91300856

IUPAC[4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine
SMILES[H]/N=C/C1=CC=C(C2(C)CC2CC(CC)CC)CC1
InChIInChI=1S/C17H27N/c1-4-13(5-2)10-16-11-17(16,3)15-8-6-14(12-18)7-9-15/h6,8,12-13,16,18H,4-5,7,9-11H2,1-3H3/b18-12+
InChIKeyCJDSKQDWKYNCLW-LDADJPATSA-N
MW245.41 g/mol
LogP5.14
Rot. Bonds6

About [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine

[4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine (PubChem CID 91300856) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine.

Molecular Properties

Compound Name[4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine
PubChem CID91300856
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name[4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine
SMILES[H]/N=C/C1=CC=C(C2(C)CC2CC(CC)CC)CC1
InChIInChI=1S/C17H27N/c1-4-13(5-2)10-16-11-17(16,3)15-8-6-14(12-18)7-9-15/h6,8,12-13,16,18H,4-5,7,9-11H2,1-3H3/b18-12+
InChIKeyCJDSKQDWKYNCLW-LDADJPATSA-N
XLogP5.14
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 54391338
3-[(5-fluoro-1a,4,5,6,7,7b-hexahydro-1H-cyclopropa[a]naphthalen-2-yl)methyl]-2-methylpentan-1-imine
CID 90961976
[1-(4-Fluoro-4-methylpentan-2-yl)-2-methyl-3-prop-1-en-2-ylcycloprop-2-en-1-yl]methanimine
CID 156481072
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]azanium
CID 91799586
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]azanium
CID 169452168
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 15279800
(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 60095916
(1,4a-Dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine
CID 89120077
(Z)-3-methyl-5-(1,2,2-trimethylcyclopropyl)pent-2-en-1-imine
CID 89392874
(3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-imine
CID 91439449
(E)-4-ethyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-en-1-imine
CID 117943408
[1,4,8-Trimethyl-6-(1-methyl-2-propylcycloprop-2-en-1-yl)-2-bicyclo[7.1.0]dec-8-enyl]methanimine
CID 123245329

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine?
The IUPAC name of [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine (CID 91300856) is [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine.
What is the SMILES notation for [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine?
The canonical SMILES for [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine is [H]/N=C/C1=CC=C(C2(C)CC2CC(CC)CC)CC1.
What is the InChIKey of [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine?
The InChIKey is CJDSKQDWKYNCLW-LDADJPATSA-N. The full InChI is InChI=1S/C17H27N/c1-4-13(5-2)10-16-11-17(16,3)15-8-6-14(12-18)7-9-15/h6,8,12-13,16,18H,4-5,7,9-11H2,1-3H3/b18-12+.
What are the key properties of [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine?
[4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine has a molecular weight of 245.41 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-ethylbutyl)-1-methylcyclopropyl]cyclohexa-1,3-dien-1-yl]methanimine is sourced from PubChem (CID 91300856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).