(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone

C14H17BrClNO — CID 103989224

IUPAC(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cccc(Br)c2Cl)CC1
InChIInChI=1S/C14H17BrClNO/c1-10-4-3-8-17(9-7-10)14(18)11-5-2-6-12(15)13(11)16/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyIFPPJXUPODQVTN-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.36
Rot. Bonds1

About (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone

(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 103989224) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
PubChem CID103989224
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cccc(Br)c2Cl)CC1
InChIInChI=1S/C14H17BrClNO/c1-10-4-3-8-17(9-7-10)14(18)11-5-2-6-12(15)13(11)16/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyIFPPJXUPODQVTN-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 106544396
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 113362425
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994515
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669
(2-hydroxy-3-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 62045617
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
CID 103975216

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone (CID 103989224) is (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2cccc(Br)c2Cl)CC1.
What is the InChIKey of (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is IFPPJXUPODQVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-4-3-8-17(9-7-10)14(18)11-5-2-6-12(15)13(11)16/h2,5-6,10H,3-4,7-9H2,1H3.
What are the key properties of (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone?
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 330.65 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 103989224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).