(E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one

C16H28N2O — CID 176982992

IUPAC(E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one
SMILESCC1CCC(/N=C/C(=C\N)C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O/c1-12-5-7-14(8-6-12)18-11-13(10-17)15(19)9-16(2,3)4/h10-12,14H,5-9,17H2,1-4H3/b13-10+,18-11+
InChIKeyBEUIPMXNKJJHHU-HWVXOFFASA-N
MW264.41 g/mol
LogP3.48
Rot. Bonds4

About (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one

(E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one (PubChem CID 176982992) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one
PubChem CID176982992
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one
SMILESCC1CCC(/N=C/C(=C\N)C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O/c1-12-5-7-14(8-6-12)18-11-13(10-17)15(19)9-16(2,3)4/h10-12,14H,5-9,17H2,1-4H3/b13-10+,18-11+
InChIKeyBEUIPMXNKJJHHU-HWVXOFFASA-N
XLogP3.48
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 165161617
N'-(4-methylcyclohexyl)propanimidamide
CID 62049807
1-hydroxy-2-(4-methylcyclohexyl)guanidine
CID 62481066
2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate
CID 70837986
2-aminoacetic acid;methylcyclopropane
CID 153395802
tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate
CID 174101306
(4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
CID 66002585
3-amino-2,2,3-trimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116573747
1,4-dimethylcyclohexane;methanol
CID 70358527
carbamic acid;methylcyclopropane;hydrochloride
CID 175193332
(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal
CID 131408574
1-cyclopropyl-4,4-dimethylpentan-2-one
CID 58286843

Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one?
The IUPAC name of (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one (CID 176982992) is (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one.
What is the SMILES notation for (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one?
The canonical SMILES for (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one is CC1CCC(/N=C/C(=C\N)C(=O)CC(C)(C)C)CC1.
What is the InChIKey of (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one?
The InChIKey is BEUIPMXNKJJHHU-HWVXOFFASA-N. The full InChI is InChI=1S/C16H28N2O/c1-12-5-7-14(8-6-12)18-11-13(10-17)15(19)9-16(2,3)4/h10-12,14H,5-9,17H2,1-4H3/b13-10+,18-11+.
What are the key properties of (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one?
(E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one has a molecular weight of 264.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one is sourced from PubChem (CID 176982992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).