2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline

C17H18N4 — CID 29047782

IUPAC2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESCc1ccc(C)c(NCc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C17H18N4/c1-13-8-9-14(2)17(10-13)18-11-15-12-19-21(20-15)16-6-4-3-5-7-16/h3-10,12,18H,11H2,1-2H3
InChIKeyRXDMHPKEIBYRBC-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.50
Rot. Bonds4

About 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline

2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline (PubChem CID 29047782) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline
PubChem CID29047782
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESCc1ccc(C)c(NCc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C17H18N4/c1-13-8-9-14(2)17(10-13)18-11-15-12-19-21(20-15)16-6-4-3-5-7-16/h3-10,12,18H,11H2,1-2H3
InChIKeyRXDMHPKEIBYRBC-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

2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28774592
2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 43733797
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357
2,5-dimethyl-N-(quinoxalin-2-ylmethyl)aniline
CID 43765885
3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28542666
N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 113354522
2-N,2-N,2-trimethyl-1-N-[(2-phenyltriazol-4-yl)methyl]propane-1,2-diamine
CID 28774650
5-ethyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 103933883
4-methyl-N-[(2-phenyltriazol-4-yl)methyl]pentan-1-amine
CID 54913963
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
CID 107850523
2,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663220
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline (CID 29047782) is 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline is Cc1ccc(C)c(NCc2cnn(-c3ccccc3)n2)c1.
What is the InChIKey of 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The InChIKey is RXDMHPKEIBYRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-13-8-9-14(2)17(10-13)18-11-15-12-19-21(20-15)16-6-4-3-5-7-16/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline?
2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]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 2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 29047782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).