4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride

C22H44ClNO3 — CID 160759106

IUPAC4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride
SMILESCC1(O)CCC(N)CC1.CC1CCC(=O)CC1.CC1CCC(C)(O)CC1.Cl
InChIInChI=1S/C8H16O.C7H15NO.C7H12O.ClH/c1-7-3-5-8(2,9)6-4-7;1-7(9)4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6;/h7,9H,3-6H2,1-2H3;6,9H,2-5,8H2,1H3;6H,2-5H2,1H3;1H
InChIKeyOVIVCEOTNZHORF-UHFFFAOYSA-N
MW406.05 g/mol
LogP4.77
Rot. Bonds

About 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride

4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride (PubChem CID 160759106) has the molecular formula C22H44ClNO3 and a molecular weight of 406.05 g/mol. Its IUPAC name is 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride
PubChem CID160759106
Molecular FormulaC22H44ClNO3
Molecular Weight406.05 g/mol
Exact Mass405.30
IUPAC Name4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride
SMILESCC1(O)CCC(N)CC1.CC1CCC(=O)CC1.CC1CCC(C)(O)CC1.Cl
InChIInChI=1S/C8H16O.C7H15NO.C7H12O.ClH/c1-7-3-5-8(2,9)6-4-7;1-7(9)4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6;/h7,9H,3-6H2,1-2H3;6,9H,2-5,8H2,1H3;6H,2-5H2,1H3;1H
InChIKeyOVIVCEOTNZHORF-UHFFFAOYSA-N
XLogP4.77
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.05
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane
CID 160725349
4,6-dimethylcyclooctan-1-one
CID 130038288
tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide
CID 158744860
(4S)-3,3-dideuterio-4-methylcyclohexan-1-one
CID 137332365
5-(1,4-dimethylcyclohexyl)cyclooctan-1-amine
CID 130412597
4-(4-aminopiperidin-1-yl)cyclohexan-1-one
CID 124908636
ethane;3-methylcyclopentan-1-one
CID 142926670
6-methylcyclodecan-1-one
CID 121216307
4-amino-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 66728658
ethane;methanol;4-methylcyclohexan-1-amine
CID 142967747
4,4,7,7-tetramethylcyclononan-1-one
CID 21241719
(1Z)-1,2,3,3,6-pentamethylcyclooctene
CID 142284308

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride (CID 160759106) is 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride is CC1(O)CCC(N)CC1.CC1CCC(=O)CC1.CC1CCC(C)(O)CC1.Cl.
What is the InChIKey of 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride?
The InChIKey is OVIVCEOTNZHORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C7H15NO.C7H12O.ClH/c1-7-3-5-8(2,9)6-4-7;1-7(9)4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6;/h7,9H,3-6H2,1-2H3;6,9H,2-5,8H2,1H3;6H,2-5H2,1H3;1H.
What are the key properties of 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride?
4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride has a molecular weight of 406.05 g/mol, XLogP of 4.77, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride is sourced from PubChem (CID 160759106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).