2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine

C15H24BrN3 — CID 84607307

IUPAC2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine
SMILESCc1cc(N2CCCN(C)C(CCN)C2)ccc1Br
InChIInChI=1S/C15H24BrN3/c1-12-10-13(4-5-15(12)16)19-9-3-8-18(2)14(11-19)6-7-17/h4-5,10,14H,3,6-9,11,17H2,1-2H3
InChIKeyLQLVJJXEMUKIEP-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.62
Rot. Bonds3

About 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine

2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine (PubChem CID 84607307) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine
PubChem CID84607307
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine
SMILESCc1cc(N2CCCN(C)C(CCN)C2)ccc1Br
InChIInChI=1S/C15H24BrN3/c1-12-10-13(4-5-15(12)16)19-9-3-8-18(2)14(11-19)6-7-17/h4-5,10,14H,3,6-9,11,17H2,1-2H3
InChIKeyLQLVJJXEMUKIEP-UHFFFAOYSA-N
XLogP2.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine?
The IUPAC name of 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine (CID 84607307) is 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine.
What is the SMILES notation for 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine?
The canonical SMILES for 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine is Cc1cc(N2CCCN(C)C(CCN)C2)ccc1Br.
What is the InChIKey of 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine?
The InChIKey is LQLVJJXEMUKIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-12-10-13(4-5-15(12)16)19-9-3-8-18(2)14(11-19)6-7-17/h4-5,10,14H,3,6-9,11,17H2,1-2H3.
What are the key properties of 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine?
2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine has a molecular weight of 326.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine is sourced from PubChem (CID 84607307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).