[1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine

C15H24BrN3 — CID 84607346

IUPAC[1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine
SMILESCc1ccc(N2C(C)CCN(C)CC2CN)cc1Br
InChIInChI=1S/C15H24BrN3/c1-11-4-5-13(8-15(11)16)19-12(2)6-7-18(3)10-14(19)9-17/h4-5,8,12,14H,6-7,9-10,17H2,1-3H3
InChIKeyTUBBZEWJYBWTEC-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.62
Rot. Bonds2

About [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine

[1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine (PubChem CID 84607346) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine
PubChem CID84607346
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name[1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine
SMILESCc1ccc(N2C(C)CCN(C)CC2CN)cc1Br
InChIInChI=1S/C15H24BrN3/c1-11-4-5-13(8-15(11)16)19-12(2)6-7-18(3)10-14(19)9-17/h4-5,8,12,14H,6-7,9-10,17H2,1-3H3
InChIKeyTUBBZEWJYBWTEC-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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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine?
The IUPAC name of [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine (CID 84607346) is [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine.
What is the SMILES notation for [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine?
The canonical SMILES for [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine is Cc1ccc(N2C(C)CCN(C)CC2CN)cc1Br.
What is the InChIKey of [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine?
The InChIKey is TUBBZEWJYBWTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-11-4-5-13(8-15(11)16)19-12(2)6-7-18(3)10-14(19)9-17/h4-5,8,12,14H,6-7,9-10,17H2,1-3H3.
What are the key properties of [1-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine?
[1-(3-bromo-4-methylphenyl)-4,7-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-(3-bromo-4-methylphenyl)-4,7-dimethyl-1,4-diazepan-2-yl]methanamine is sourced from PubChem (CID 84607346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).