(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone

C15H19BrClNO — CID 65282955

IUPAC(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C15H19BrClNO/c1-15(2)6-3-8-18(9-7-15)14(19)12-10-11(16)4-5-13(12)17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWDRNAGHFCZNOIY-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.75
Rot. Bonds1

About (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone

(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 65282955) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID65282955
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C15H19BrClNO/c1-15(2)6-3-8-18(9-7-15)14(19)12-10-11(16)4-5-13(12)17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWDRNAGHFCZNOIY-UHFFFAOYSA-N
XLogP4.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone with MolForge

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Related Compounds

azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107988289
(5-bromo-2-chlorophenyl)-(4-bromopiperidin-1-yl)methanone
CID 80662663
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
(5-bromo-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217216
(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282816
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
(5-bromo-2-chlorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535972
(5-bromo-2-chlorophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677503
(5-bromo-2-chlorophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 54912287
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
(5-bromo-2-chlorophenyl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 90510687

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 65282955) is (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2cc(Br)ccc2Cl)CC1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is WDRNAGHFCZNOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-15(2)6-3-8-18(9-7-15)14(19)12-10-11(16)4-5-13(12)17/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 344.68 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 65282955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).