1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine

C13H20BrN3 — CID 115230024

IUPAC1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine
SMILESCc1ccc(Br)cc1CNCN1CCNCC1
InChIInChI=1S/C13H20BrN3/c1-11-2-3-13(14)8-12(11)9-16-10-17-6-4-15-5-7-17/h2-3,8,15-16H,4-7,9-10H2,1H3
InChIKeyVZQHWHMADJDNNU-UHFFFAOYSA-N
MW298.23 g/mol
LogP1.71
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine

1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine (PubChem CID 115230024) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine
PubChem CID115230024
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine
SMILESCc1ccc(Br)cc1CNCN1CCNCC1
InChIInChI=1S/C13H20BrN3/c1-11-2-3-13(14)8-12(11)9-16-10-17-6-4-15-5-7-17/h2-3,8,15-16H,4-7,9-10H2,1H3
InChIKeyVZQHWHMADJDNNU-UHFFFAOYSA-N
XLogP1.71
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 113406182
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine
CID 115230159
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
CID 115210337
3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
CID 115224928
1-(5-bromo-2-methylphenyl)-N-(methylsulfanylmethyl)methanamine
CID 91249682
1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine
CID 116840464
1-(5-ethyl-2-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine
CID 115229991
1-[(5-bromo-2-methylphenyl)methyl]-2-methylpiperazine
CID 83558611
4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
CID 122559628
1-(5-bromo-2-methylphenyl)-1,4-diazepane
CID 64943208
N-(piperazin-1-ylmethyl)-1-(4-propylphenyl)methanamine
CID 115229974

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine (CID 115230024) is 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine is Cc1ccc(Br)cc1CNCN1CCNCC1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine?
The InChIKey is VZQHWHMADJDNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-11-2-3-13(14)8-12(11)9-16-10-17-6-4-15-5-7-17/h2-3,8,15-16H,4-7,9-10H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine?
1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine has a molecular weight of 298.23 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine is sourced from PubChem (CID 115230024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).