1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol

C17H26ClNO — CID 106816883

IUPAC1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCc1ccc(CNCC2(O)CCC(C)(C)CC2)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-13-4-5-14(10-15(13)18)11-19-12-17(20)8-6-16(2,3)7-9-17/h4-5,10,19-20H,6-9,11-12H2,1-3H3
InChIKeyIGARUJWLIJBVHL-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.07
Rot. Bonds4

About 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol

1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 106816883) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID106816883
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCc1ccc(CNCC2(O)CCC(C)(C)CC2)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-13-4-5-14(10-15(13)18)11-19-12-17(20)8-6-16(2,3)7-9-17/h4-5,10,19-20H,6-9,11-12H2,1-3H3
InChIKeyIGARUJWLIJBVHL-UHFFFAOYSA-N
XLogP4.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol with MolForge

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Related Compounds

(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 106816884
1-[[(3,5-dichlorophenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65117143
[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopentyl]methanol
CID 106817015
2-[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 99839662
[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclohexyl]methanol
CID 106817065
1-[[(2-chlorophenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115350
2-chloro-4-[[(1-hydroxycyclobutyl)methylamino]methyl]phenol
CID 115625698
1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106816959
5-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]-2-methoxyphenol
CID 65115532
1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 62538939
2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol
CID 115951704

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 106816883) is 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol is Cc1ccc(CNCC2(O)CCC(C)(C)CC2)cc1Cl.
What is the InChIKey of 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is IGARUJWLIJBVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-13-4-5-14(10-15(13)18)11-19-12-17(20)8-6-16(2,3)7-9-17/h4-5,10,19-20H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 295.85 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 106816883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).