2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline

C21H22BrN3 — CID 3609729

IUPAC2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
SMILESBrc1ccccc1C(c1ccc2ccccc2n1)N1CCCNCC1
InChIInChI=1S/C21H22BrN3/c22-18-8-3-2-7-17(18)21(25-14-5-12-23-13-15-25)20-11-10-16-6-1-4-9-19(16)24-20/h1-4,6-11,21,23H,5,12-15H2
InChIKeyAYNRNAMNRPQMSM-UHFFFAOYSA-N
MW396.33 g/mol
LogP4.38
Rot. Bonds3

About 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline

2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline (PubChem CID 3609729) has the molecular formula C21H22BrN3 and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
PubChem CID3609729
Molecular FormulaC21H22BrN3
Molecular Weight396.33 g/mol
Exact Mass395.10
IUPAC Name2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
SMILESBrc1ccccc1C(c1ccc2ccccc2n1)N1CCCNCC1
InChIInChI=1S/C21H22BrN3/c22-18-8-3-2-7-17(18)21(25-14-5-12-23-13-15-25)20-11-10-16-6-1-4-9-19(16)24-20/h1-4,6-11,21,23H,5,12-15H2
InChIKeyAYNRNAMNRPQMSM-UHFFFAOYSA-N
XLogP4.38
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis(2-bromophenyl)methyl]-1,4-diazepane
CID 4295323
2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3398080
1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3773387
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
CID 3756439
3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
CID 3951791
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3826485
2-[(5-methyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4574203
2-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
CID 5201718
1-[(2-bromophenyl)-(2-methylphenyl)methyl]piperazine
CID 3900303
1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3453910
2-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
CID 4574201
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]quinoline;dihydrochloride
CID 171297216

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The IUPAC name of 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline (CID 3609729) is 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline.
What is the SMILES notation for 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The canonical SMILES for 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline is Brc1ccccc1C(c1ccc2ccccc2n1)N1CCCNCC1.
What is the InChIKey of 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The InChIKey is AYNRNAMNRPQMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3/c22-18-8-3-2-7-17(18)21(25-14-5-12-23-13-15-25)20-11-10-16-6-1-4-9-19(16)24-20/h1-4,6-11,21,23H,5,12-15H2.
What are the key properties of 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline has a molecular weight of 396.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline is sourced from PubChem (CID 3609729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).