4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline

C17H21BrN2 — CID 116638308

IUPAC4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline
SMILESBrCC1CCCCCN1Cc1ccnc2ccccc12
InChIInChI=1S/C17H21BrN2/c18-12-15-6-2-1-5-11-20(15)13-14-9-10-19-17-8-4-3-7-16(14)17/h3-4,7-10,15H,1-2,5-6,11-13H2
InChIKeyDDHCAZKYHJVDEM-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.37
Rot. Bonds3

About 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline

4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline (PubChem CID 116638308) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline
PubChem CID116638308
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline
SMILESBrCC1CCCCCN1Cc1ccnc2ccccc12
InChIInChI=1S/C17H21BrN2/c18-12-15-6-2-1-5-11-20(15)13-14-9-10-19-17-8-4-3-7-16(14)17/h3-4,7-10,15H,1-2,5-6,11-13H2
InChIKeyDDHCAZKYHJVDEM-UHFFFAOYSA-N
XLogP4.37
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79240208
[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79241362
1-[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546140
4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline
CID 46952906
(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
CID 110136397
methyl (2R)-1-(quinolin-4-ylmethyl)piperidine-2-carboxylate
CID 115537863
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
[4-methyl-1-(quinolin-4-ylmethyl)piperidin-2-yl]methanamine
CID 103440529
6-[[2-(bromomethyl)piperidin-1-yl]methyl]quinoline
CID 80673665
1-(1-ethylpyrrolidin-2-yl)-N-(quinolin-4-ylmethyl)methanamine
CID 63850213
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
2-(bromomethyl)-1-[(2-methylphenyl)methyl]pyrrolidine
CID 80668518

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline?
The IUPAC name of 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline (CID 116638308) is 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline?
The canonical SMILES for 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline is BrCC1CCCCCN1Cc1ccnc2ccccc12.
What is the InChIKey of 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline?
The InChIKey is DDHCAZKYHJVDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c18-12-15-6-2-1-5-11-20(15)13-14-9-10-19-17-8-4-3-7-16(14)17/h3-4,7-10,15H,1-2,5-6,11-13H2.
What are the key properties of 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline?
4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline has a molecular weight of 333.27 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline is sourced from PubChem (CID 116638308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).