7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one

C14H20ClNO — CID 107561224

IUPAC7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
SMILESCc1ccc(C(=O)CCCCCCN)cc1Cl
InChIInChI=1S/C14H20ClNO/c1-11-7-8-12(10-13(11)15)14(17)6-4-2-3-5-9-16/h7-8,10H,2-6,9,16H2,1H3
InChIKeyPGBWKTILMKKYIK-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.74
Rot. Bonds7

About 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one

7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one (PubChem CID 107561224) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
PubChem CID107561224
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
SMILESCc1ccc(C(=O)CCCCCCN)cc1Cl
InChIInChI=1S/C14H20ClNO/c1-11-7-8-12(10-13(11)15)14(17)6-4-2-3-5-9-16/h7-8,10H,2-6,9,16H2,1H3
InChIKeyPGBWKTILMKKYIK-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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

3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one
CID 114965162
4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561314
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
CID 146005834
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one?
The IUPAC name of 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one (CID 107561224) is 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one?
The canonical SMILES for 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one is Cc1ccc(C(=O)CCCCCCN)cc1Cl.
What is the InChIKey of 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one?
The InChIKey is PGBWKTILMKKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11-7-8-12(10-13(11)15)14(17)6-4-2-3-5-9-16/h7-8,10H,2-6,9,16H2,1H3.
What are the key properties of 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one?
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one has a molecular weight of 253.77 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one is sourced from PubChem (CID 107561224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).