[1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol

C13H26ClNO — CID 116637118

IUPAC[1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol
SMILESCC(CCCl)CCN1CCCCCC1CO
InChIInChI=1S/C13H26ClNO/c1-12(6-8-14)7-10-15-9-4-2-3-5-13(15)11-16/h12-13,16H,2-11H2,1H3
InChIKeyRTMGHPMRNPMVJG-UHFFFAOYSA-N
MW247.81 g/mol
LogP2.88
Rot. Bonds6

About [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol

[1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol (PubChem CID 116637118) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol
PubChem CID116637118
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name[1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol
SMILESCC(CCCl)CCN1CCCCCC1CO
InChIInChI=1S/C13H26ClNO/c1-12(6-8-14)7-10-15-9-4-2-3-5-13(15)11-16/h12-13,16H,2-11H2,1H3
InChIKeyRTMGHPMRNPMVJG-UHFFFAOYSA-N
XLogP2.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 52.88
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

4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
CID 116636768
[1-(3-chloropropyl)piperidin-2-yl]methanol
CID 61407786
[1-[2-(propan-2-ylamino)ethyl]azepan-2-yl]methanol
CID 116637148
[(2S)-1-(2-propan-2-yloxyethyl)piperidin-2-yl]methanol
CID 175634207
[1-[2-(3-methylbutoxy)ethyl]piperidin-2-yl]methanol
CID 61355562
(1-ethylazepan-2-yl)methanol
CID 2849413
[1-(2-cyclohexylethyl)azepan-2-yl]methanol
CID 114192428
[(2R)-1-[2-(2-methylpropoxy)ethyl]piperidin-2-yl]methanol
CID 100627976
[1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol
CID 116638141
[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol
CID 116637761
[1-[2-(ethylamino)ethyl]azepan-2-yl]methanol
CID 116637146
[1-(3-amino-4-methoxy-4-methylpentyl)piperidin-2-yl]methanol
CID 114229114

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol?
The IUPAC name of [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol (CID 116637118) is [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol is CC(CCCl)CCN1CCCCCC1CO.
What is the InChIKey of [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol?
The InChIKey is RTMGHPMRNPMVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-12(6-8-14)7-10-15-9-4-2-3-5-13(15)11-16/h12-13,16H,2-11H2,1H3.
What are the key properties of [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol?
[1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol has a molecular weight of 247.81 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).