N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline

C14H13ClN4O — CID 677594

IUPACN-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline
SMILESCOc1ccc(Cl)cc1NCn1nnc2ccccc21
InChIInChI=1S/C14H13ClN4O/c1-20-14-7-6-10(15)8-12(14)16-9-19-13-5-3-2-4-11(13)17-18-19/h2-8,16H,9H2,1H3
InChIKeyJORHBZCUNYGFIZ-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.16
Rot. Bonds4

About N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline

N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline (PubChem CID 677594) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline
PubChem CID677594
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC NameN-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline
SMILESCOc1ccc(Cl)cc1NCn1nnc2ccccc21
InChIInChI=1S/C14H13ClN4O/c1-20-14-7-6-10(15)8-12(14)16-9-19-13-5-3-2-4-11(13)17-18-19/h2-8,16H,9H2,1H3
InChIKeyJORHBZCUNYGFIZ-UHFFFAOYSA-N
XLogP3.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Methoxyphenyl)-1H-benzotriazole-1-methanamine
CID 708613
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-(5-chloro-2-methoxy-phenyl)-acetamide
CID 650080
1-(2-Methoxy-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 893629
N-(5-Chloro-2-methoxy-phenyl)-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 650938
N-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-methoxyaniline
CID 721566
N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline
CID 2733055
N-(benzotriazol-1-ylmethyl)-2-(trifluoromethoxy)aniline
CID 2733050
N-(1H-benzotriazol-1-ylmethyl)-2-(tetradecyloxy)aniline
CID 3581777
1-[2-(4-chlorophenoxy)ethyl]-1H-1,2,3-benzotriazole
CID 762615
N-(5-chloro-2-methoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7223887
2-(benzotriazol-1-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 24634281
N-(benzotriazol-1-ylmethyl)-2-ethoxyaniline
CID 678086

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline (CID 677594) is N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline is COc1ccc(Cl)cc1NCn1nnc2ccccc21.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline?
The InChIKey is JORHBZCUNYGFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-20-14-7-6-10(15)8-12(14)16-9-19-13-5-3-2-4-11(13)17-18-19/h2-8,16H,9H2,1H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline?
N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline has a molecular weight of 288.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline is sourced from PubChem (CID 677594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).