7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one

C14H20ClNO — CID 106871174

IUPAC7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one
SMILESCc1ccc(CC(=O)CCCCCN)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-11-6-7-12(14(15)9-11)10-13(17)5-3-2-4-8-16/h6-7,9H,2-5,8,10,16H2,1H3
InChIKeyCIBPUAHZKRYGCN-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.28
Rot. Bonds7

About 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one

7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one (PubChem CID 106871174) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one.

Molecular Properties

Compound Name7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one
PubChem CID106871174
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one
SMILESCc1ccc(CC(=O)CCCCCN)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-11-6-7-12(14(15)9-11)10-13(17)5-3-2-4-8-16/h6-7,9H,2-5,8,10,16H2,1H3
InChIKeyCIBPUAHZKRYGCN-UHFFFAOYSA-N
XLogP3.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.28
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-(2,4-dichlorophenyl)heptan-2-one
CID 116549900
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
CID 106871241
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
6-amino-1-(2-methoxy-5-methylphenyl)hexan-2-one
CID 116572089
1-(2-chloro-4-methylphenyl)heptan-4-one
CID 106870128
7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364
5-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116553318
1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one
CID 106871192
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one?
The IUPAC name of 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one (CID 106871174) is 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one.
What is the SMILES notation for 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one?
The canonical SMILES for 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one is Cc1ccc(CC(=O)CCCCCN)c(Cl)c1.
What is the InChIKey of 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one?
The InChIKey is CIBPUAHZKRYGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11-6-7-12(14(15)9-11)10-13(17)5-3-2-4-8-16/h6-7,9H,2-5,8,10,16H2,1H3.
What are the key properties of 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one?
7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one has a molecular weight of 253.77 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one is sourced from PubChem (CID 106871174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).