5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine

C17H25N — CID 123473602

IUPAC5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine
SMILES[H]/N=C1\CC(CC2=CC(C)CC=C2)C=CC1C(C)C
InChIInChI=1S/C17H25N/c1-12(2)16-8-7-15(11-17(16)18)10-14-6-4-5-13(3)9-14/h4,6-9,12-13,15-16,18H,5,10-11H2,1-3H3/b18-17+
InChIKeyXGNCLQZFOSXBBK-ISLYRVAYSA-N
MW243.39 g/mol
LogP4.77
Rot. Bonds3

About 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine

5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine (PubChem CID 123473602) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine.

Molecular Properties

Compound Name5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine
PubChem CID123473602
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine
SMILES[H]/N=C1\CC(CC2=CC(C)CC=C2)C=CC1C(C)C
InChIInChI=1S/C17H25N/c1-12(2)16-8-7-15(11-17(16)18)10-14-6-4-5-13(3)9-14/h4,6-9,12-13,15-16,18H,5,10-11H2,1-3H3/b18-17+
InChIKeyXGNCLQZFOSXBBK-ISLYRVAYSA-N
XLogP4.77
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine?
The IUPAC name of 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine (CID 123473602) is 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine.
What is the SMILES notation for 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine?
The canonical SMILES for 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine is [H]/N=C1\CC(CC2=CC(C)CC=C2)C=CC1C(C)C.
What is the InChIKey of 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine?
The InChIKey is XGNCLQZFOSXBBK-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H25N/c1-12(2)16-8-7-15(11-17(16)18)10-14-6-4-5-13(3)9-14/h4,6-9,12-13,15-16,18H,5,10-11H2,1-3H3/b18-17+.
What are the key properties of 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine?
5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine has a molecular weight of 243.39 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-propan-2-ylcyclohex-3-en-1-imine is sourced from PubChem (CID 123473602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).