[4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol

C14H21ClN2O — CID 114087365

IUPAC[4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol
SMILESCC1CN(C)CCCN1c1cc(Cl)ccc1CO
InChIInChI=1S/C14H21ClN2O/c1-11-9-16(2)6-3-7-17(11)14-8-13(15)5-4-12(14)10-18/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyRTWJEZYMXDDSRO-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.36
Rot. Bonds2

About [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol

[4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol (PubChem CID 114087365) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol
PubChem CID114087365
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name[4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol
SMILESCC1CN(C)CCCN1c1cc(Cl)ccc1CO
InChIInChI=1S/C14H21ClN2O/c1-11-9-16(2)6-3-7-17(11)14-8-13(15)5-4-12(14)10-18/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyRTWJEZYMXDDSRO-UHFFFAOYSA-N
XLogP2.36
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol?
The IUPAC name of [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol (CID 114087365) is [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol.
What is the SMILES notation for [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol?
The canonical SMILES for [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol is CC1CN(C)CCCN1c1cc(Cl)ccc1CO.
What is the InChIKey of [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol?
The InChIKey is RTWJEZYMXDDSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-11-9-16(2)6-3-7-17(11)14-8-13(15)5-4-12(14)10-18/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol?
[4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol has a molecular weight of 268.79 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol is sourced from PubChem (CID 114087365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).