N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C15H21BrN4 — CID 104997675

IUPACN-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1cc(C)ccc1Br
InChIInChI=1S/C15H21BrN4/c1-4-7-17-14(9-15-18-10-19-20(15)3)12-8-11(2)5-6-13(12)16/h5-6,8,10,14,17H,4,7,9H2,1-3H3
InChIKeyAEFIBEHWKDKBHB-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.17
Rot. Bonds6

About N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 104997675) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID104997675
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC NameN-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1cc(C)ccc1Br
InChIInChI=1S/C15H21BrN4/c1-4-7-17-14(9-15-18-10-19-20(15)3)12-8-11(2)5-6-13(12)16/h5-6,8,10,14,17H,4,7,9H2,1-3H3
InChIKeyAEFIBEHWKDKBHB-UHFFFAOYSA-N
XLogP3.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
N-[1-(2-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159491
N-[1-(3,6-dimethylpyridazin-4-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159598
N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997493
N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002224
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997749
1-(2,4-dibromophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107946144
N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 104997839
N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997505
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171
[1-(2,4-dimethylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105316455
N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002017

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 104997675) is N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1C)c1cc(C)ccc1Br.
What is the InChIKey of N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is AEFIBEHWKDKBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-4-7-17-14(9-15-18-10-19-20(15)3)12-8-11(2)5-6-13(12)16/h5-6,8,10,14,17H,4,7,9H2,1-3H3.
What are the key properties of N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 337.27 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104997675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).