[4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride

C13H18Cl3NO — CID 122181784

IUPAC[4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride
SMILESCl.OCC1(c2ccc(Cl)c(Cl)c2)CCCNCC1
InChIInChI=1S/C13H17Cl2NO.ClH/c14-11-3-2-10(8-12(11)15)13(9-17)4-1-6-16-7-5-13;/h2-3,8,16-17H,1,4-7,9H2;1H
InChIKeyKETAPAGKHJIKAN-UHFFFAOYSA-N
MW310.65 g/mol
LogP3.42
Rot. Bonds2

About [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride

[4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride (PubChem CID 122181784) has the molecular formula C13H18Cl3NO and a molecular weight of 310.65 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride
PubChem CID122181784
Molecular FormulaC13H18Cl3NO
Molecular Weight310.65 g/mol
Exact Mass309.05
IUPAC Name[4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride
SMILESCl.OCC1(c2ccc(Cl)c(Cl)c2)CCCNCC1
InChIInChI=1S/C13H17Cl2NO.ClH/c14-11-3-2-10(8-12(11)15)13(9-17)4-1-6-16-7-5-13;/h2-3,8,16-17H,1,4-7,9H2;1H
InChIKeyKETAPAGKHJIKAN-UHFFFAOYSA-N
XLogP3.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride?
The IUPAC name of [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride (CID 122181784) is [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride.
What is the SMILES notation for [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride?
The canonical SMILES for [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride is Cl.OCC1(c2ccc(Cl)c(Cl)c2)CCCNCC1.
What is the InChIKey of [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride?
The InChIKey is KETAPAGKHJIKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO.ClH/c14-11-3-2-10(8-12(11)15)13(9-17)4-1-6-16-7-5-13;/h2-3,8,16-17H,1,4-7,9H2;1H.
What are the key properties of [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride?
[4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride has a molecular weight of 310.65 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)azepan-4-yl]methanol;hydrochloride is sourced from PubChem (CID 122181784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).