N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline

C17H18N4 — CID 61062837

IUPACN-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline
SMILESCc1ccc(C)c(CNc2ccc(-n3nccn3)cc2)c1
InChIInChI=1S/C17H18N4/c1-13-3-4-14(2)15(11-13)12-18-16-5-7-17(8-6-16)21-19-9-10-20-21/h3-11,18H,12H2,1-2H3
InChIKeyLGVYMHPCFNNROB-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.50
Rot. Bonds4

About N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline

N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline (PubChem CID 61062837) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline
PubChem CID61062837
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline
SMILESCc1ccc(C)c(CNc2ccc(-n3nccn3)cc2)c1
InChIInChI=1S/C17H18N4/c1-13-3-4-14(2)15(11-13)12-18-16-5-7-17(8-6-16)21-19-9-10-20-21/h3-11,18H,12H2,1-2H3
InChIKeyLGVYMHPCFNNROB-UHFFFAOYSA-N
XLogP3.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylphenyl)methyl]-4-(triazol-2-yl)aniline
CID 62391950
N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline
CID 106816511
N-[(2,5-dimethylphenyl)methyl]-3,5-dimethylaniline
CID 60685873
N-[(2,5-dimethylphenyl)methyl]-4-propylaniline
CID 55198828
1-[4-[(2,5-dimethylphenyl)methylamino]phenyl]ethanone
CID 83313035
N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline
CID 60711317
N-hexyl-4-(triazol-2-yl)aniline
CID 43740283
4-[(2,5-dimethylphenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 10157602
N-[(2,5-dimethylphenyl)methyl]dibenzofuran-2-amine
CID 22664248
N-[(2,6-difluorophenyl)methyl]-4-(triazol-2-yl)aniline
CID 43740302
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
CID 102833743
N-(furan-2-ylmethyl)-4-(triazol-2-yl)aniline
CID 43740320

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline (CID 61062837) is N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline is Cc1ccc(C)c(CNc2ccc(-n3nccn3)cc2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline?
The InChIKey is LGVYMHPCFNNROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-13-3-4-14(2)15(11-13)12-18-16-5-7-17(8-6-16)21-19-9-10-20-21/h3-11,18H,12H2,1-2H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline?
N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 61062837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).