3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol

C15H22ClNO — CID 79032182

IUPAC3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol
SMILESCC(NCc1c(O)cccc1Cl)C1CCCCC1
InChIInChI=1S/C15H22ClNO/c1-11(12-6-3-2-4-7-12)17-10-13-14(16)8-5-9-15(13)18/h5,8-9,11-12,17-18H,2-4,6-7,10H2,1H3
InChIKeyDPFNNXIJVYRZKP-UHFFFAOYSA-N
MW267.80 g/mol
LogP4.10
Rot. Bonds4

About 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol

3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol (PubChem CID 79032182) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol
PubChem CID79032182
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol
SMILESCC(NCc1c(O)cccc1Cl)C1CCCCC1
InChIInChI=1S/C15H22ClNO/c1-11(12-6-3-2-4-7-12)17-10-13-14(16)8-5-9-15(13)18/h5,8-9,11-12,17-18H,2-4,6-7,10H2,1H3
InChIKeyDPFNNXIJVYRZKP-UHFFFAOYSA-N
XLogP4.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.10
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

3-chloro-2-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103768982
1-[[[(1R)-1-cyclohexylethyl]amino]methyl]naphthalen-2-ol
CID 81388297
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
1-[[[(1R)-1-cyclopentylethyl]amino]methyl]naphthalen-2-ol
CID 81394953
2-[[[(1S)-1-cyclopentylethyl]amino]methyl]phenol
CID 81386738
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol
CID 81389866
(1S)-N-[(3-chlorophenyl)methyl]-1-cycloheptylethanamine
CID 81388927
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol
CID 107730932
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-6-methylphenol
CID 113355725

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol (CID 79032182) is 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol is CC(NCc1c(O)cccc1Cl)C1CCCCC1.
What is the InChIKey of 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol?
The InChIKey is DPFNNXIJVYRZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-11(12-6-3-2-4-7-12)17-10-13-14(16)8-5-9-15(13)18/h5,8-9,11-12,17-18H,2-4,6-7,10H2,1H3.
What are the key properties of 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol?
3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol has a molecular weight of 267.80 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol is sourced from PubChem (CID 79032182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).