2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride

C19H23Cl2NO — CID 44530967

IUPAC2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride
SMILESCl.Oc1c(Cl)cc(-c2ccccc2)cc1CNC1CCCCC1
InChIInChI=1S/C19H22ClNO.ClH/c20-18-12-15(14-7-3-1-4-8-14)11-16(19(18)22)13-21-17-9-5-2-6-10-17;/h1,3-4,7-8,11-12,17,21-22H,2,5-6,9-10,13H2;1H
InChIKeyRKFAQOMHVJIQLG-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.56
Rot. Bonds4

About 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride

2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride (PubChem CID 44530967) has the molecular formula C19H23Cl2NO and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride
PubChem CID44530967
Molecular FormulaC19H23Cl2NO
Molecular Weight352.30 g/mol
Exact Mass351.12
IUPAC Name2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride
SMILESCl.Oc1c(Cl)cc(-c2ccccc2)cc1CNC1CCCCC1
InChIInChI=1S/C19H22ClNO.ClH/c20-18-12-15(14-7-3-1-4-8-14)11-16(19(18)22)13-21-17-9-5-2-6-10-17;/h1,3-4,7-8,11-12,17,21-22H,2,5-6,9-10,13H2;1H
InChIKeyRKFAQOMHVJIQLG-UHFFFAOYSA-N
XLogP5.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride?
The IUPAC name of 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride (CID 44530967) is 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride.
What is the SMILES notation for 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride?
The canonical SMILES for 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride is Cl.Oc1c(Cl)cc(-c2ccccc2)cc1CNC1CCCCC1.
What is the InChIKey of 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride?
The InChIKey is RKFAQOMHVJIQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO.ClH/c20-18-12-15(14-7-3-1-4-8-14)11-16(19(18)22)13-21-17-9-5-2-6-10-17;/h1,3-4,7-8,11-12,17,21-22H,2,5-6,9-10,13H2;1H.
What are the key properties of 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride?
2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride has a molecular weight of 352.30 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(cyclohexylamino)methyl]-4-phenylphenol;hydrochloride is sourced from PubChem (CID 44530967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).