3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol

C15H22ClNO2 — CID 114318191

IUPAC3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol
SMILESCC1CCCC(CO)(NCc2c(O)cccc2Cl)C1
InChIInChI=1S/C15H22ClNO2/c1-11-4-3-7-15(8-11,10-18)17-9-12-13(16)5-2-6-14(12)19/h2,5-6,11,17-19H,3-4,7-10H2,1H3
InChIKeyJCKXLHJYJVNLLQ-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.08
Rot. Bonds4

About 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol

3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol (PubChem CID 114318191) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol
PubChem CID114318191
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol
SMILESCC1CCCC(CO)(NCc2c(O)cccc2Cl)C1
InChIInChI=1S/C15H22ClNO2/c1-11-4-3-7-15(8-11,10-18)17-9-12-13(16)5-2-6-14(12)19/h2,5-6,11,17-19H,3-4,7-10H2,1H3
InChIKeyJCKXLHJYJVNLLQ-UHFFFAOYSA-N
XLogP3.08
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol (CID 114318191) is 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol is CC1CCCC(CO)(NCc2c(O)cccc2Cl)C1.
What is the InChIKey of 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol?
The InChIKey is JCKXLHJYJVNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-11-4-3-7-15(8-11,10-18)17-9-12-13(16)5-2-6-14(12)19/h2,5-6,11,17-19H,3-4,7-10H2,1H3.
What are the key properties of 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol?
3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol has a molecular weight of 283.80 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]phenol is sourced from PubChem (CID 114318191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).