4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol

C14H20ClNO — CID 43317707

IUPAC4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol
SMILESCC1CCCC(NCc2cc(Cl)ccc2O)C1
InChIInChI=1S/C14H20ClNO/c1-10-3-2-4-13(7-10)16-9-11-8-12(15)5-6-14(11)17/h5-6,8,10,13,16-17H,2-4,7,9H2,1H3
InChIKeyYLMSSIBSDCLHJN-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.71
Rot. Bonds3

About 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol

4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol (PubChem CID 43317707) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol
PubChem CID43317707
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol
SMILESCC1CCCC(NCc2cc(Cl)ccc2O)C1
InChIInChI=1S/C14H20ClNO/c1-10-3-2-4-13(7-10)16-9-11-8-12(15)5-6-14(11)17/h5-6,8,10,13,16-17H,2-4,7,9H2,1H3
InChIKeyYLMSSIBSDCLHJN-UHFFFAOYSA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 66160263
4-[[(3-methylcyclohexyl)amino]methyl]benzene-1,3-diol
CID 43317735
4-chloro-2-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]phenol
CID 79032255
4-chloro-2-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278120
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylcyclohexan-1-amine
CID 43433759
2-chloro-6-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 112554031
2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol
CID 55062770
4-fluoro-3-[[(3-methylcyclohexyl)amino]methyl]benzamide
CID 43317879
N-[(2-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43178807
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 112651828
N-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43317453
2,6-difluoro-4-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 79831119

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol (CID 43317707) is 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol is CC1CCCC(NCc2cc(Cl)ccc2O)C1.
What is the InChIKey of 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol?
The InChIKey is YLMSSIBSDCLHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10-3-2-4-13(7-10)16-9-11-8-12(15)5-6-14(11)17/h5-6,8,10,13,16-17H,2-4,7,9H2,1H3.
What are the key properties of 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol?
4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol has a molecular weight of 253.77 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol is sourced from PubChem (CID 43317707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).