7-amino-1-(4-chlorophenyl)heptan-2-one

C13H18ClNO — CID 116549885

IUPAC7-amino-1-(4-chlorophenyl)heptan-2-one
SMILESNCCCCCC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c14-12-7-5-11(6-8-12)10-13(16)4-2-1-3-9-15/h5-8H,1-4,9-10,15H2
InChIKeyCIEFDTIBCQJXJR-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.97
Rot. Bonds7

About 7-amino-1-(4-chlorophenyl)heptan-2-one

7-amino-1-(4-chlorophenyl)heptan-2-one (PubChem CID 116549885) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 7-amino-1-(4-chlorophenyl)heptan-2-one.

Molecular Properties

Compound Name7-amino-1-(4-chlorophenyl)heptan-2-one
PubChem CID116549885
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name7-amino-1-(4-chlorophenyl)heptan-2-one
SMILESNCCCCCC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c14-12-7-5-11(6-8-12)10-13(16)4-2-1-3-9-15/h5-8H,1-4,9-10,15H2
InChIKeyCIEFDTIBCQJXJR-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.97
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

1-(4-chlorophenyl)-8-hydroxyoctan-2-one
CID 57297680
7-amino-1-(4-hydroxyphenyl)heptan-2-one
CID 116550069
6-amino-1-(4-bromophenyl)hexan-2-one
CID 116572013
6-amino-1-phenylhexan-2-one
CID 57063081
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976
7-amino-1-(2,4-dichlorophenyl)heptan-2-one
CID 116549900
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752
1-(4-chlorophenyl)-5-methoxypentan-2-one
CID 62621697
7-amino-N-[(4-chlorophenyl)methyl]heptanamide
CID 28738770
5-amino-1-pyridin-4-ylpentan-2-one
CID 116553409
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-chlorophenyl)heptan-2-one?
The IUPAC name of 7-amino-1-(4-chlorophenyl)heptan-2-one (CID 116549885) is 7-amino-1-(4-chlorophenyl)heptan-2-one.
What is the SMILES notation for 7-amino-1-(4-chlorophenyl)heptan-2-one?
The canonical SMILES for 7-amino-1-(4-chlorophenyl)heptan-2-one is NCCCCCC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 7-amino-1-(4-chlorophenyl)heptan-2-one?
The InChIKey is CIEFDTIBCQJXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c14-12-7-5-11(6-8-12)10-13(16)4-2-1-3-9-15/h5-8H,1-4,9-10,15H2.
What are the key properties of 7-amino-1-(4-chlorophenyl)heptan-2-one?
7-amino-1-(4-chlorophenyl)heptan-2-one has a molecular weight of 239.75 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-chlorophenyl)heptan-2-one is sourced from PubChem (CID 116549885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).