(3-amino-5-chlorophenyl)-cycloheptylmethanone

C14H18ClNO — CID 116597497

IUPAC(3-amino-5-chlorophenyl)-cycloheptylmethanone
SMILESNc1cc(Cl)cc(C(=O)C2CCCCCC2)c1
InChIInChI=1S/C14H18ClNO/c15-12-7-11(8-13(16)9-12)14(17)10-5-3-1-2-4-6-10/h7-10H,1-6,16H2
InChIKeyYNFRKUZYMKKNFL-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.08
Rot. Bonds2

About (3-amino-5-chlorophenyl)-cycloheptylmethanone

(3-amino-5-chlorophenyl)-cycloheptylmethanone (PubChem CID 116597497) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (3-amino-5-chlorophenyl)-cycloheptylmethanone.

Molecular Properties

Compound Name(3-amino-5-chlorophenyl)-cycloheptylmethanone
PubChem CID116597497
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(3-amino-5-chlorophenyl)-cycloheptylmethanone
SMILESNc1cc(Cl)cc(C(=O)C2CCCCCC2)c1
InChIInChI=1S/C14H18ClNO/c15-12-7-11(8-13(16)9-12)14(17)10-5-3-1-2-4-6-10/h7-10H,1-6,16H2
InChIKeyYNFRKUZYMKKNFL-UHFFFAOYSA-N
XLogP4.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-chlorophenyl)-cycloheptylmethanone?
The IUPAC name of (3-amino-5-chlorophenyl)-cycloheptylmethanone (CID 116597497) is (3-amino-5-chlorophenyl)-cycloheptylmethanone.
What is the SMILES notation for (3-amino-5-chlorophenyl)-cycloheptylmethanone?
The canonical SMILES for (3-amino-5-chlorophenyl)-cycloheptylmethanone is Nc1cc(Cl)cc(C(=O)C2CCCCCC2)c1.
What is the InChIKey of (3-amino-5-chlorophenyl)-cycloheptylmethanone?
The InChIKey is YNFRKUZYMKKNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c15-12-7-11(8-13(16)9-12)14(17)10-5-3-1-2-4-6-10/h7-10H,1-6,16H2.
What are the key properties of (3-amino-5-chlorophenyl)-cycloheptylmethanone?
(3-amino-5-chlorophenyl)-cycloheptylmethanone has a molecular weight of 251.76 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-chlorophenyl)-cycloheptylmethanone is sourced from PubChem (CID 116597497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).