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'}

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Related Compounds

3-[4-(3-Chloro-4-hydroxymethyl-phenyl)-piperazin-1-yl]-1-(4-chloro-phenyl)-propan-1-ol
CID 9865446
(R)-3-[4-(3-Chloro-4-hydroxymethyl-phenyl)-piperazin-1-yl]-1-(4-chloro-phenyl)-propan-1-ol
CID 44283963
(S)-3-[4-(3-Chloro-4-hydroxymethyl-phenyl)-piperazin-1-yl]-1-(4-chloro-phenyl)-propan-1-ol
CID 44284013
[3-[(3-chloro-N-ethyl-4-methylanilino)methyl]phenyl]methanol
CID 118349184
Benzenemethanol, 2-chloro-4-(4-methyl-1-piperazinyl)-
CID 209567
Benzenemethanol, 2-chloro-4-(4-(1-methylethyl)-1-piperazinyl)-
CID 3059225
Benzenemethanol, 2-chloro-4-(4-methyl-1-piperazinyl)-, N-oxide
CID 3059223
Benzenemethanol, 2-chloro-4-(4-ethyl-1-piperazinyl)-, N-oxide
CID 3059224
Benzenemethanol, 2-chloro-4-(4-(1-methylethyl)-1-piperazinyl)-, N-oxide
CID 3059226
[2-Chloro-4-[(3-fluorophenyl)methyl-methylamino]phenyl]methanol
CID 108293675
[2-Chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]methanol
CID 108293735
[2-Chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol
CID 155804988

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).