1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol

C14H20ClNO2 — CID 114064313

IUPAC1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C14H20ClNO2/c1-14(18)5-2-7-16(8-6-14)12-4-3-11(10-17)13(15)9-12/h3-4,9,17-18H,2,5-8,10H2,1H3
InChIKeyRGVIULQFAADKKP-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.57
Rot. Bonds2

About 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol

1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol (PubChem CID 114064313) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol
PubChem CID114064313
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C14H20ClNO2/c1-14(18)5-2-7-16(8-6-14)12-4-3-11(10-17)13(15)9-12/h3-4,9,17-18H,2,5-8,10H2,1H3
InChIKeyRGVIULQFAADKKP-UHFFFAOYSA-N
XLogP2.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol 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 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol (CID 114064313) is 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol is CC1(O)CCCN(c2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol?
The InChIKey is RGVIULQFAADKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-14(18)5-2-7-16(8-6-14)12-4-3-11(10-17)13(15)9-12/h3-4,9,17-18H,2,5-8,10H2,1H3.
What are the key properties of 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol?
1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol has a molecular weight of 269.77 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol is sourced from PubChem (CID 114064313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).