4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline

C18H21N5 — CID 94939643

IUPAC4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nnc(CN)c2Cc2ccccc2)cc1
InChIInChI=1S/C18H21N5/c1-22(2)15-8-10-16(11-9-15)23-18(17(13-19)20-21-23)12-14-6-4-3-5-7-14/h3-11H,12-13,19H2,1-2H3
InChIKeyFEMKVJXZCOECSL-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.38
Rot. Bonds5

About 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline

4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline (PubChem CID 94939643) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline
PubChem CID94939643
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nnc(CN)c2Cc2ccccc2)cc1
InChIInChI=1S/C18H21N5/c1-22(2)15-8-10-16(11-9-15)23-18(17(13-19)20-21-23)12-14-6-4-3-5-7-14/h3-11H,12-13,19H2,1-2H3
InChIKeyFEMKVJXZCOECSL-UHFFFAOYSA-N
XLogP2.38
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.38
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

4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline
CID 94939636
[5-benzyl-1-(2-methylphenyl)triazol-4-yl]methanamine
CID 82198294
[1-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94938494
(5-benzyl-1-ethyltriazol-4-yl)methanamine
CID 82207476
4-[5-benzyl-4-(hydroxymethyl)triazol-1-yl]phenol
CID 82194898
[5-benzyl-1-(2-ethoxyphenyl)triazol-4-yl]methanamine
CID 94937910
(1,5-dibenzyltriazol-4-yl)methanamine
CID 82203152
(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
[5-[2-(4-methylphenyl)ethyl]-1-phenyltriazol-4-yl]methanamine
CID 82200300
[5-ethyl-1-(4-phenoxyphenyl)triazol-4-yl]methanamine
CID 82198492
5-benzyl-N-methyl-N,3-diphenyltriazol-4-amine
CID 155672832
[1-(4-phenoxyphenyl)-5-propyltriazol-4-yl]methanamine
CID 94938513

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline (CID 94939643) is 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline is CN(C)c1ccc(-n2nnc(CN)c2Cc2ccccc2)cc1.
What is the InChIKey of 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline?
The InChIKey is FEMKVJXZCOECSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-22(2)15-8-10-16(11-9-15)23-18(17(13-19)20-21-23)12-14-6-4-3-5-7-14/h3-11H,12-13,19H2,1-2H3.
What are the key properties of 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline?
4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline has a molecular weight of 307.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 94939643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).