N-(benzotriazol-1-ylmethyl)-3-methylaniline

C14H14N4 — CID 838411

IUPACN-(benzotriazol-1-ylmethyl)-3-methylaniline
SMILESCc1cccc(NCn2nnc3ccccc32)c1
InChIInChI=1S/C14H14N4/c1-11-5-4-6-12(9-11)15-10-18-14-8-3-2-7-13(14)16-17-18/h2-9,15H,10H2,1H3
InChIKeyADECMSOXBODSSY-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.81
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-3-methylaniline

N-(benzotriazol-1-ylmethyl)-3-methylaniline (PubChem CID 838411) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-3-methylaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-3-methylaniline
PubChem CID838411
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC NameN-(benzotriazol-1-ylmethyl)-3-methylaniline
SMILESCc1cccc(NCn2nnc3ccccc32)c1
InChIInChI=1S/C14H14N4/c1-11-5-4-6-12(9-11)15-10-18-14-8-3-2-7-13(14)16-17-18/h2-9,15H,10H2,1H3
InChIKeyADECMSOXBODSSY-UHFFFAOYSA-N
XLogP2.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-1H-benzotriazole
CID 521212
1-(N,N-Bis(2-ethylhexyl)aminomethyl)methylbenzotriazole
CID 3036907
(1H-1,2,3-Benzotriazol-1-ylmethyl)dimethylamine
CID 825297
1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-[(4-Fluorophenyl)methyl]benzotriazole
CID 733622
1-(3-Phenyl-2-propyn-1-yl)-1H-benzotriazole
CID 609250
N-(4-Chlorophenyl)-1H-benzotriazole-1-methanamine
CID 728552
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(m-tolyl)acetamide
CID 863021
1-(3,4-Dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea
CID 893630
N-(4-phenylbutyl)-1H-benzo[d][1,2,3]triazole-1-carboxamide
CID 86663116
1-(Benzotriazol-1-ylmethyl)benzotriazole
CID 279626
4-(5-methylbenzotriazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 1469707

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-3-methylaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-3-methylaniline (CID 838411) is N-(benzotriazol-1-ylmethyl)-3-methylaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-3-methylaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-3-methylaniline is Cc1cccc(NCn2nnc3ccccc32)c1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-3-methylaniline?
The InChIKey is ADECMSOXBODSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-11-5-4-6-12(9-11)15-10-18-14-8-3-2-7-13(14)16-17-18/h2-9,15H,10H2,1H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-3-methylaniline?
N-(benzotriazol-1-ylmethyl)-3-methylaniline has a molecular weight of 238.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-3-methylaniline is sourced from PubChem (CID 838411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).