4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline

C17H22BrN3 — CID 80670661

IUPAC4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline
SMILESCc1cc(N2CCCN(CCBr)CC2)c2ccccc2n1
InChIInChI=1S/C17H22BrN3/c1-14-13-17(15-5-2-3-6-16(15)19-14)21-9-4-8-20(10-7-18)11-12-21/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyPFNIZYDVGBKAQC-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.45
Rot. Bonds3

About 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline

4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline (PubChem CID 80670661) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline
PubChem CID80670661
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline
SMILESCc1cc(N2CCCN(CCBr)CC2)c2ccccc2n1
InChIInChI=1S/C17H22BrN3/c1-14-13-17(15-5-2-3-6-16(15)19-14)21-9-4-8-20(10-7-18)11-12-21/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyPFNIZYDVGBKAQC-UHFFFAOYSA-N
XLogP3.45
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline
CID 63392682
6-methyl-2-[2-[4-(2-methylquinolin-4-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913796
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
2-methyl-4-piperazin-1-ylquinoline;hydrochloride
CID 17040066
8-fluoro-2-methyl-4-(4-propyl-1,4-diazepan-1-yl)quinoline
CID 133388826
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine
CID 80671524
2-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
CID 136528489
1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 80667654
N,4-dimethyl-1-(2-methylquinolin-4-yl)piperidin-4-amine
CID 115305596
4-(4-benzylpiperazin-1-yl)-2-methylquinoline-7-carboxylic acid
CID 7138046
4-(3-bromo-4-methylpiperidin-1-yl)-2-methylquinoline
CID 102961080
2-(4-methoxyphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole
CID 56672810

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline?
The IUPAC name of 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline (CID 80670661) is 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline.
What is the SMILES notation for 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline?
The canonical SMILES for 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline is Cc1cc(N2CCCN(CCBr)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline?
The InChIKey is PFNIZYDVGBKAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-14-13-17(15-5-2-3-6-16(15)19-14)21-9-4-8-20(10-7-18)11-12-21/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline?
4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline has a molecular weight of 348.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline is sourced from PubChem (CID 80670661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).