[1-(3-chloropropyl)azepan-2-yl]methanol

C10H20ClNO — CID 116637097

IUPAC[1-(3-chloropropyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCCCl
InChIInChI=1S/C10H20ClNO/c11-6-4-8-12-7-3-1-2-5-10(12)9-13/h10,13H,1-9H2
InChIKeyBWLZUNJBRKTGEH-UHFFFAOYSA-N
MW205.73 g/mol
LogP1.85
Rot. Bonds4

About [1-(3-chloropropyl)azepan-2-yl]methanol

[1-(3-chloropropyl)azepan-2-yl]methanol (PubChem CID 116637097) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is [1-(3-chloropropyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloropropyl)azepan-2-yl]methanol
PubChem CID116637097
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC Name[1-(3-chloropropyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCCCl
InChIInChI=1S/C10H20ClNO/c11-6-4-8-12-7-3-1-2-5-10(12)9-13/h10,13H,1-9H2
InChIKeyBWLZUNJBRKTGEH-UHFFFAOYSA-N
XLogP1.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 51.85
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-(3-chloropropyl)piperidin-2-yl]methanol
CID 124424049
[(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-(3-Chloropropyl)piperidin-2-yl]methanol
CID 61407786
[1-[2-(Chloromethyl)prop-2-enyl]azepan-2-yl]methanol
CID 103067978
[1-(2,3-Dichloroprop-2-enyl)azepan-2-yl]methanol
CID 104891627
6-[2-(Hydroxymethyl)azepan-1-yl]hexan-1-ol
CID 107704887

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloropropyl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-chloropropyl)azepan-2-yl]methanol (CID 116637097) is [1-(3-chloropropyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-chloropropyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-chloropropyl)azepan-2-yl]methanol is OCC1CCCCCN1CCCCl.
What is the InChIKey of [1-(3-chloropropyl)azepan-2-yl]methanol?
The InChIKey is BWLZUNJBRKTGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO/c11-6-4-8-12-7-3-1-2-5-10(12)9-13/h10,13H,1-9H2.
What are the key properties of [1-(3-chloropropyl)azepan-2-yl]methanol?
[1-(3-chloropropyl)azepan-2-yl]methanol has a molecular weight of 205.73 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloropropyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).