4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline

C18H21N5 — CID 94939636

IUPAC4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline
SMILESCc1ccccc1-c1c(CN)nnn1-c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N5/c1-13-6-4-5-7-16(13)18-17(12-19)20-21-23(18)15-10-8-14(9-11-15)22(2)3/h4-11H,12,19H2,1-3H3
InChIKeyUBYIWBKYOPEOGY-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.77
Rot. Bonds4

About 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline

4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline (PubChem CID 94939636) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline
PubChem CID94939636
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline
SMILESCc1ccccc1-c1c(CN)nnn1-c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N5/c1-13-6-4-5-7-16(13)18-17(12-19)20-21-23(18)15-10-8-14(9-11-15)22(2)3/h4-11H,12,19H2,1-3H3
InChIKeyUBYIWBKYOPEOGY-UHFFFAOYSA-N
XLogP2.77
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-ethylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
CID 82198461
[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
CID 94938737
4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline
CID 94939643
3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid
CID 94937823
[5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220928
[5-(2-fluorophenyl)-1-phenyltriazol-4-yl]methanamine
CID 82200276
[1-(4-chlorophenyl)-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 94940134
[1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)triazol-4-yl]methanol
CID 94939615
[5-(2-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198074
4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]-N,N-dimethylaniline
CID 82199693
4-[4-(aminomethyl)-5-methyltriazol-1-yl]-N,N-diethylaniline
CID 82195462
(5-methyl-1-phenyltriazol-4-yl)methanamine;dihydrochloride
CID 154878745

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline (CID 94939636) is 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline is Cc1ccccc1-c1c(CN)nnn1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline?
The InChIKey is UBYIWBKYOPEOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-13-6-4-5-7-16(13)18-17(12-19)20-21-23(18)15-10-8-14(9-11-15)22(2)3/h4-11H,12,19H2,1-3H3.
What are the key properties of 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline?
4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline has a molecular weight of 307.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 94939636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).