2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol

C16H23Cl2NO — CID 79051073

IUPAC2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol
SMILESCC(C)(C(O)c1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C16H23Cl2NO/c1-16(2,19-9-5-3-4-6-10-19)15(20)12-7-8-13(17)14(18)11-12/h7-8,11,15,20H,3-6,9-10H2,1-2H3
InChIKeyVUGZCUBQEWZDIR-UHFFFAOYSA-N
MW316.27 g/mol
LogP4.68
Rot. Bonds3

About 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol

2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol (PubChem CID 79051073) has the molecular formula C16H23Cl2NO and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol
PubChem CID79051073
Molecular FormulaC16H23Cl2NO
Molecular Weight316.27 g/mol
Exact Mass315.12
IUPAC Name2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol
SMILESCC(C)(C(O)c1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C16H23Cl2NO/c1-16(2,19-9-5-3-4-6-10-19)15(20)12-7-8-13(17)14(18)11-12/h7-8,11,15,20H,3-6,9-10H2,1-2H3
InChIKeyVUGZCUBQEWZDIR-UHFFFAOYSA-N
XLogP4.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-ol
CID 79064831
1-(3-fluoro-4-methylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-ol
CID 107128539
1-(4-fluorophenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol
CID 79056202
2-methyl-2-pyrrolidin-1-yl-1-quinolin-6-ylpropan-1-ol
CID 81219930
2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol
CID 79051209
2-methyl-2-piperidin-1-yl-1-pyrimidin-5-ylpropan-1-ol
CID 79045835
2-(azepan-1-yl)-2-methyl-1-(1-methylpyrazol-4-yl)propan-1-ol
CID 79051966
2-methyl-1-(5-methyl-3-pyridinyl)-2-pyrrolidin-1-ylpropan-1-ol
CID 115374168
2-methyl-1-(5-methylthiophen-3-yl)-2-piperidin-1-ylpropan-1-ol
CID 79044854
1-(3,4-dichlorophenyl)-N,2-dimethyl-2-pyrrolidin-1-ylbutan-1-amine
CID 79069274
2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-2-yl)propan-1-ol
CID 79052267
1-(2-chloro-5-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 102618078

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol?
The IUPAC name of 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol (CID 79051073) is 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol is CC(C)(C(O)c1ccc(Cl)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol?
The InChIKey is VUGZCUBQEWZDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO/c1-16(2,19-9-5-3-4-6-10-19)15(20)12-7-8-13(17)14(18)11-12/h7-8,11,15,20H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol?
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol has a molecular weight of 316.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)-2-methylpropan-1-ol is sourced from PubChem (CID 79051073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).