6-amino-1-(3-chlorophenyl)hexan-2-one

C12H16ClNO — CID 116571976

IUPAC6-amino-1-(3-chlorophenyl)hexan-2-one
SMILESNCCCCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO/c13-11-5-3-4-10(8-11)9-12(15)6-1-2-7-14/h3-5,8H,1-2,6-7,9,14H2
InChIKeyMGQKWTGWLQBKTQ-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.58
Rot. Bonds6

About 6-amino-1-(3-chlorophenyl)hexan-2-one

6-amino-1-(3-chlorophenyl)hexan-2-one (PubChem CID 116571976) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 6-amino-1-(3-chlorophenyl)hexan-2-one.

Molecular Properties

Compound Name6-amino-1-(3-chlorophenyl)hexan-2-one
PubChem CID116571976
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name6-amino-1-(3-chlorophenyl)hexan-2-one
SMILESNCCCCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO/c13-11-5-3-4-10(8-11)9-12(15)6-1-2-7-14/h3-5,8H,1-2,6-7,9,14H2
InChIKeyMGQKWTGWLQBKTQ-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
6-amino-1-phenylhexan-2-one
CID 57063081
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
7-amino-1-(2,4-dichlorophenyl)heptan-2-one
CID 116549900
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(3-chlorophenyl)hex-5-yn-2-one
CID 63656882
1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565791
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
5-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116553318
N-(2-aminoethyl)-2-(3-chlorophenyl)acetamide;hydrochloride
CID 119385267
3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane
CID 157446505
acetic acid;(3-chlorophenyl)methanamine
CID 174881740

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-chlorophenyl)hexan-2-one?
The IUPAC name of 6-amino-1-(3-chlorophenyl)hexan-2-one (CID 116571976) is 6-amino-1-(3-chlorophenyl)hexan-2-one.
What is the SMILES notation for 6-amino-1-(3-chlorophenyl)hexan-2-one?
The canonical SMILES for 6-amino-1-(3-chlorophenyl)hexan-2-one is NCCCCC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 6-amino-1-(3-chlorophenyl)hexan-2-one?
The InChIKey is MGQKWTGWLQBKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c13-11-5-3-4-10(8-11)9-12(15)6-1-2-7-14/h3-5,8H,1-2,6-7,9,14H2.
What are the key properties of 6-amino-1-(3-chlorophenyl)hexan-2-one?
6-amino-1-(3-chlorophenyl)hexan-2-one has a molecular weight of 225.72 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-chlorophenyl)hexan-2-one is sourced from PubChem (CID 116571976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).