N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine

C13H16Br2N4 — CID 107985564

IUPACN-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1Br)c1c(Br)nnn1C
InChIInChI=1S/C13H16Br2N4/c1-4-16-11(12-13(15)17-18-19(12)3)9-7-5-6-8(2)10(9)14/h5-7,11,16H,4H2,1-3H3
InChIKeyAAGLDPQGTYCEHZ-UHFFFAOYSA-N
MW388.11 g/mol
LogP3.35
Rot. Bonds4

About N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine

N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 107985564) has the molecular formula C13H16Br2N4 and a molecular weight of 388.11 g/mol. Its IUPAC name is N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
PubChem CID107985564
Molecular FormulaC13H16Br2N4
Molecular Weight388.11 g/mol
Exact Mass385.97
IUPAC NameN-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1Br)c1c(Br)nnn1C
InChIInChI=1S/C13H16Br2N4/c1-4-16-11(12-13(15)17-18-19(12)3)9-7-5-6-8(2)10(9)14/h5-7,11,16H,4H2,1-3H3
InChIKeyAAGLDPQGTYCEHZ-UHFFFAOYSA-N
XLogP3.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-2-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106465338
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
CID 106462129
N-[(5-bromo-3-methyltriazol-4-yl)-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 106465382
N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 106462713
N-[(5-bromo-3-methyltriazol-4-yl)-(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 106464806
N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106463074
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 106463071
N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 106465075
N-[(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
N-[(5-bromo-3-methyltriazol-4-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 106462910
N-[(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 106464640
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106462224

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine (CID 107985564) is N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine is CCNC(c1cccc(C)c1Br)c1c(Br)nnn1C.
What is the InChIKey of N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is AAGLDPQGTYCEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N4/c1-4-16-11(12-13(15)17-18-19(12)3)9-7-5-6-8(2)10(9)14/h5-7,11,16H,4H2,1-3H3.
What are the key properties of N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine?
N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 388.11 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 107985564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).