2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol

C19H27Cl2NO — CID 68802295

IUPAC2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol
SMILESOC1(c2ccc(Cl)cc2Cl)CCCCC1CN1CCCCCC1
InChIInChI=1S/C19H27Cl2NO/c20-16-8-9-17(18(21)13-16)19(23)10-4-3-7-15(19)14-22-11-5-1-2-6-12-22/h8-9,13,15,23H,1-7,10-12,14H2
InChIKeyHKORKGAUKGNDIJ-UHFFFAOYSA-N
MW356.34 g/mol
LogP5.25
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol

2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol (PubChem CID 68802295) has the molecular formula C19H27Cl2NO and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol
PubChem CID68802295
Molecular FormulaC19H27Cl2NO
Molecular Weight356.34 g/mol
Exact Mass355.15
IUPAC Name2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol
SMILESOC1(c2ccc(Cl)cc2Cl)CCCCC1CN1CCCCCC1
InChIInChI=1S/C19H27Cl2NO/c20-16-8-9-17(18(21)13-16)19(23)10-4-3-7-15(19)14-22-11-5-1-2-6-12-22/h8-9,13,15,23H,1-7,10-12,14H2
InChIKeyHKORKGAUKGNDIJ-UHFFFAOYSA-N
XLogP5.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol
CID 10125712
2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
CID 68801883
1-(cyclohexylmethyl)-2-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol;1-[(2,4-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]cyclooctan-1-ol
CID 158889073
1-(3,5-dichlorophenyl)-2,6-bis(piperidin-1-ylmethyl)cyclohexan-1-ol
CID 10310315
(4R,5R)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol
CID 23620478
2-[(4-methylpiperazin-1-yl)methyl]-1-thiophen-2-ylcyclohexan-1-ol
CID 10308365
N-(cyclohexylmethyl)-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 1448350
1-(6-methoxynaphthalen-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-ol
CID 163439773
1-(3-chloro-4-methylphenyl)-2-ethylcyclohexan-1-ol
CID 107559539
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
1-(spiro[2.5]octan-2-ylmethyl)piperidine
CID 167550931
2-(5-chloro-2-fluorophenyl)-1-ethylazepan-3-amine
CID 114866715

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol (CID 68802295) is 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol is OC1(c2ccc(Cl)cc2Cl)CCCCC1CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol?
The InChIKey is HKORKGAUKGNDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO/c20-16-8-9-17(18(21)13-16)19(23)10-4-3-7-15(19)14-22-11-5-1-2-6-12-22/h8-9,13,15,23H,1-7,10-12,14H2.
What are the key properties of 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol?
2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol has a molecular weight of 356.34 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-(2,4-dichlorophenyl)cyclohexan-1-ol is sourced from PubChem (CID 68802295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).