(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone

C16H22BrNO — CID 107982609

IUPAC(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cccc(C)c1Br
InChIInChI=1S/C16H22BrNO/c1-3-13-9-5-4-6-11-18(13)16(19)14-10-7-8-12(2)15(14)17/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKeySBZWCGXNYZHQLU-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.55
Rot. Bonds2

About (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone

(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone (PubChem CID 107982609) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
PubChem CID107982609
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cccc(C)c1Br
InChIInChI=1S/C16H22BrNO/c1-3-13-9-5-4-6-11-18(13)16(19)14-10-7-8-12(2)15(14)17/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKeySBZWCGXNYZHQLU-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
(2-ethylazepan-1-yl)-(2-hydroxyphenyl)methanone
CID 112692526
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
CID 103755522
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103913410
(2-ethylazepan-1-yl)-(1H-indol-4-yl)methanone
CID 115672309
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(5-bromo-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 113441714
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone (CID 107982609) is (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone is CCC1CCCCCN1C(=O)c1cccc(C)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone?
The InChIKey is SBZWCGXNYZHQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-3-13-9-5-4-6-11-18(13)16(19)14-10-7-8-12(2)15(14)17/h7-8,10,13H,3-6,9,11H2,1-2H3.
What are the key properties of (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone?
(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone has a molecular weight of 324.26 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone is sourced from PubChem (CID 107982609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).