[1-(2-chloroethyl)azepan-2-yl]methanol

C9H18ClNO — CID 116637100

IUPAC[1-(2-chloroethyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCCl
InChIInChI=1S/C9H18ClNO/c10-5-7-11-6-3-1-2-4-9(11)8-12/h9,12H,1-8H2
InChIKeyAHNDUKTUPGPDGF-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.46
Rot. Bonds3

About [1-(2-chloroethyl)azepan-2-yl]methanol

[1-(2-chloroethyl)azepan-2-yl]methanol (PubChem CID 116637100) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is [1-(2-chloroethyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-chloroethyl)azepan-2-yl]methanol
PubChem CID116637100
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name[1-(2-chloroethyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCCl
InChIInChI=1S/C9H18ClNO/c10-5-7-11-6-3-1-2-4-9(11)8-12/h9,12H,1-8H2
InChIKeyAHNDUKTUPGPDGF-UHFFFAOYSA-N
XLogP1.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1-Ethyl-2-azepanyl)methanol
CID 2849413
(1-Methylazepan-2-yl)methanol
CID 15563970
(1-Propan-2-ylazepan-2-yl)methanol
CID 116637267
[(2S)-1-ethylazepan-2-yl]methanol
CID 870732
[(2R)-1-ethylazepan-2-yl]methanol
CID 870733
(1-Butylazepan-2-yl)methanol
CID 15563971
(1-Heptylazepan-2-yl)methanol
CID 15563974
[1-(2-Chloroethyl)piperidin-2-yl]methanol
CID 61407785
[1-(2,3-Dichloroprop-2-enyl)azepan-2-yl]methanol
CID 104891627
6-[2-(Hydroxymethyl)azepan-1-yl]hexan-1-ol
CID 107704887
(1-Pentan-2-ylazepan-2-yl)methanol
CID 107886050
2-Chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroethyl)azepan-2-yl]methanol?
The IUPAC name of [1-(2-chloroethyl)azepan-2-yl]methanol (CID 116637100) is [1-(2-chloroethyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(2-chloroethyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(2-chloroethyl)azepan-2-yl]methanol is OCC1CCCCCN1CCCl.
What is the InChIKey of [1-(2-chloroethyl)azepan-2-yl]methanol?
The InChIKey is AHNDUKTUPGPDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c10-5-7-11-6-3-1-2-4-9(11)8-12/h9,12H,1-8H2.
What are the key properties of [1-(2-chloroethyl)azepan-2-yl]methanol?
[1-(2-chloroethyl)azepan-2-yl]methanol has a molecular weight of 191.70 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroethyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).