[1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine

C15H24BrN3 — CID 84607411

IUPAC[1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine
SMILESCc1ccc(N2CCC(C)N(C)CC2CN)c(Br)c1
InChIInChI=1S/C15H24BrN3/c1-11-4-5-15(14(16)8-11)19-7-6-12(2)18(3)10-13(19)9-17/h4-5,8,12-13H,6-7,9-10,17H2,1-3H3
InChIKeyFWIHELMTZRIEHU-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.62
Rot. Bonds2

About [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine

[1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine (PubChem CID 84607411) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine
PubChem CID84607411
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name[1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine
SMILESCc1ccc(N2CCC(C)N(C)CC2CN)c(Br)c1
InChIInChI=1S/C15H24BrN3/c1-11-4-5-15(14(16)8-11)19-7-6-12(2)18(3)10-13(19)9-17/h4-5,8,12-13H,6-7,9-10,17H2,1-3H3
InChIKeyFWIHELMTZRIEHU-UHFFFAOYSA-N
XLogP2.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-bromo-4-methylphenyl)-1,5-dimethyl-1,4-diazepan-2-yl]methanamine
CID 84607333
1-(2-bromo-4-methylphenyl)-N-ethyl-2,3-dimethylpiperidin-4-amine
CID 79397874
2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605117
2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610895
N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine
CID 117004393
1-(2-bromo-4-methylphenyl)-5-cyclopropyl-2,5-dimethylpiperazine
CID 64935270
[1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine
CID 84607346
[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
CID 80506472
[4-methyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103442230
2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol
CID 84608275
[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 115963898
[3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine
CID 82793538

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine?
The IUPAC name of [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine (CID 84607411) is [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine.
What is the SMILES notation for [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine?
The canonical SMILES for [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine is Cc1ccc(N2CCC(C)N(C)CC2CN)c(Br)c1.
What is the InChIKey of [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine?
The InChIKey is FWIHELMTZRIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-11-4-5-15(14(16)8-11)19-7-6-12(2)18(3)10-13(19)9-17/h4-5,8,12-13H,6-7,9-10,17H2,1-3H3.
What are the key properties of [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine?
[1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine has a molecular weight of 326.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine is sourced from PubChem (CID 84607411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).