1-amino-6-chloro-4-methylhexan-2-one

C7H14ClNO — CID 175265964

IUPAC1-amino-6-chloro-4-methylhexan-2-one
SMILESCC(CCCl)CC(=O)CN
InChIInChI=1S/C7H14ClNO/c1-6(2-3-8)4-7(10)5-9/h6H,2-5,9H2,1H3
InChIKeyXVROWRYVALMVLS-UHFFFAOYSA-N
MW163.65 g/mol
LogP1.17
Rot. Bonds5

About 1-amino-6-chloro-4-methylhexan-2-one

1-amino-6-chloro-4-methylhexan-2-one (PubChem CID 175265964) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is 1-amino-6-chloro-4-methylhexan-2-one.

Molecular Properties

Compound Name1-amino-6-chloro-4-methylhexan-2-one
PubChem CID175265964
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Name1-amino-6-chloro-4-methylhexan-2-one
SMILESCC(CCCl)CC(=O)CN
InChIInChI=1S/C7H14ClNO/c1-6(2-3-8)4-7(10)5-9/h6H,2-5,9H2,1H3
InChIKeyXVROWRYVALMVLS-UHFFFAOYSA-N
XLogP1.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 51.17
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-chloro-2-methylbutan-1-amine
CID 18363058
(2S)-5-amino-2-methyl-4-oxopentanoic acid
CID 122518877
1,4-diaminohexan-2-one
CID 151855121
5-chloro-3-methylpentan-1-amine;hydrochloride
CID 87553105
(6R)-6-methylnonane-2,4-dione
CID 98210989
5-amino-1-methoxy-4-methylpentan-2-one
CID 116596528
sodium;4-chloro-2-methylbutanoic acid;hydride
CID 174487019
10-amino-3-methyldecanoic acid
CID 2832731
N-(4-chloro-2-methylbutyl)-2-methylpropanamide
CID 114306119
6,10-dimethylpentadecan-8-one
CID 150688801
1-amino-7-methylnonan-5-one
CID 116571906
(4S)-4-amino-1-chloropentan-2-one
CID 174896033

Frequently Asked Questions

What is the IUPAC name of 1-amino-6-chloro-4-methylhexan-2-one?
The IUPAC name of 1-amino-6-chloro-4-methylhexan-2-one (CID 175265964) is 1-amino-6-chloro-4-methylhexan-2-one.
What is the SMILES notation for 1-amino-6-chloro-4-methylhexan-2-one?
The canonical SMILES for 1-amino-6-chloro-4-methylhexan-2-one is CC(CCCl)CC(=O)CN.
What is the InChIKey of 1-amino-6-chloro-4-methylhexan-2-one?
The InChIKey is XVROWRYVALMVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO/c1-6(2-3-8)4-7(10)5-9/h6H,2-5,9H2,1H3.
What are the key properties of 1-amino-6-chloro-4-methylhexan-2-one?
1-amino-6-chloro-4-methylhexan-2-one has a molecular weight of 163.65 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-chloro-4-methylhexan-2-one is sourced from PubChem (CID 175265964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).