5-chloro-1-(4-methylazepan-1-yl)pentan-1-one

C12H22ClNO — CID 63623010

IUPAC5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
SMILESCC1CCCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C12H22ClNO/c1-11-5-4-9-14(10-7-11)12(15)6-2-3-8-13/h11H,2-10H2,1H3
InChIKeyKYUAHVGLOCSTPN-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.04
Rot. Bonds4

About 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one

5-chloro-1-(4-methylazepan-1-yl)pentan-1-one (PubChem CID 63623010) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
PubChem CID63623010
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
SMILESCC1CCCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C12H22ClNO/c1-11-5-4-9-14(10-7-11)12(15)6-2-3-8-13/h11H,2-10H2,1H3
InChIKeyKYUAHVGLOCSTPN-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-methylpiperidin-1-yl)hexane-1,5-dione
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2-bromo-1-(4-methylazepan-1-yl)ethanone
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5-chloro-1-(3-propoxypiperidin-1-yl)pentan-1-one
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CID 60599847
4-(methylamino)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 60649292
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
CID 62986786
5-amino-4-methyl-1-(4-methylazepan-1-yl)pentan-1-one
CID 82689210
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CID 170620733

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one?
The IUPAC name of 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one (CID 63623010) is 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one is CC1CCCN(C(=O)CCCCCl)CC1.
What is the InChIKey of 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one?
The InChIKey is KYUAHVGLOCSTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-11-5-4-9-14(10-7-11)12(15)6-2-3-8-13/h11H,2-10H2,1H3.
What are the key properties of 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one?
5-chloro-1-(4-methylazepan-1-yl)pentan-1-one has a molecular weight of 231.77 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-methylazepan-1-yl)pentan-1-one is sourced from PubChem (CID 63623010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).