(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone

C15H19BrClNO — CID 116639169

IUPAC(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCCCC2CCl)cc1Br
InChIInChI=1S/C15H19BrClNO/c1-11-6-7-12(9-14(11)16)15(19)18-8-4-2-3-5-13(18)10-17/h6-7,9,13H,2-5,8,10H2,1H3
InChIKeyKNOKONCWLFZYOZ-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.38
Rot. Bonds2

About (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone

(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone (PubChem CID 116639169) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
PubChem CID116639169
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCCCC2CCl)cc1Br
InChIInChI=1S/C15H19BrClNO/c1-11-6-7-12(9-14(11)16)15(19)18-8-4-2-3-5-13(18)10-17/h6-7,9,13H,2-5,8,10H2,1H3
InChIKeyKNOKONCWLFZYOZ-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107966335

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone (CID 116639169) is (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCCCC2CCl)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The InChIKey is KNOKONCWLFZYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-11-6-7-12(9-14(11)16)15(19)18-8-4-2-3-5-13(18)10-17/h6-7,9,13H,2-5,8,10H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone has a molecular weight of 344.68 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116639169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).