2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine

C15H22N4 — CID 115690865

IUPAC2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine
SMILESCn1cnnc1CNC(C)(C)CCc1ccccc1
InChIInChI=1S/C15H22N4/c1-15(2,10-9-13-7-5-4-6-8-13)16-11-14-18-17-12-19(14)3/h4-8,12,16H,9-11H2,1-3H3
InChIKeyMIIGVUXHNUOACM-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.32
Rot. Bonds6

About 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine

2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine (PubChem CID 115690865) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine
PubChem CID115690865
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine
SMILESCn1cnnc1CNC(C)(C)CCc1ccccc1
InChIInChI=1S/C15H22N4/c1-15(2,10-9-13-7-5-4-6-8-13)16-11-14-18-17-12-19(14)3/h4-8,12,16H,9-11H2,1-3H3
InChIKeyMIIGVUXHNUOACM-UHFFFAOYSA-N
XLogP2.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Benzyl-3-(2-methylpropyl)-1,2,4-triazole
CID 155527338
1-Methyl-3-phenethyl-1,2,4-triazole
CID 374341
US11433053, Example 14
CID 148336466
3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 46941623
1-[Cyclopentyl(phenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 51089449
1-[Cyclopentyl(phenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51089450
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 53499546
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 53500091
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 53500163
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylpiperidine-1-carboxamide
CID 53505079
1-[[1-(2-Methylphenyl)cyclopropyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53598283
3,5-Dimethyl-1-[[1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 53601707

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine (CID 115690865) is 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine is Cn1cnnc1CNC(C)(C)CCc1ccccc1.
What is the InChIKey of 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine?
The InChIKey is MIIGVUXHNUOACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-15(2,10-9-13-7-5-4-6-8-13)16-11-14-18-17-12-19(14)3/h4-8,12,16H,9-11H2,1-3H3.
What are the key properties of 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine?
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine has a molecular weight of 258.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 115690865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).