N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline

C14H13ClN4 — CID 708617

IUPACN-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCn1nnc2ccccc21
InChIInChI=1S/C14H13ClN4/c1-10-11(15)5-4-7-12(10)16-9-19-14-8-3-2-6-13(14)17-18-19/h2-8,16H,9H2,1H3
InChIKeyIJLAGEXTRFUZRF-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.46
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline

N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline (PubChem CID 708617) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline
PubChem CID708617
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC NameN-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCn1nnc2ccccc21
InChIInChI=1S/C14H13ClN4/c1-10-11(15)5-4-7-12(10)16-9-19-14-8-3-2-6-13(14)17-18-19/h2-8,16H,9H2,1H3
InChIKeyIJLAGEXTRFUZRF-UHFFFAOYSA-N
XLogP3.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline (CID 708617) is N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline is Cc1c(Cl)cccc1NCn1nnc2ccccc21.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline?
The InChIKey is IJLAGEXTRFUZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-10-11(15)5-4-7-12(10)16-9-19-14-8-3-2-6-13(14)17-18-19/h2-8,16H,9H2,1H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline?
N-(benzotriazol-1-ylmethyl)-3-chloro-2-methylaniline has a molecular weight of 272.74 g/mol, XLogP of 3.46, 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-chloro-2-methylaniline is sourced from PubChem (CID 708617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).