N-(2H-benzotriazol-5-ylmethyl)ethanamine

C9H12N4 — CID 63322120

IUPACN-(2H-benzotriazol-5-ylmethyl)ethanamine
SMILESCCNCc1ccc2n[nH]nc2c1
InChIInChI=1S/C9H12N4/c1-2-10-6-7-3-4-8-9(5-7)12-13-11-8/h3-5,10H,2,6H2,1H3,(H,11,12,13)
InChIKeyWLBHBVJNJVLGES-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.07
Rot. Bonds3

About N-(2H-benzotriazol-5-ylmethyl)ethanamine

N-(2H-benzotriazol-5-ylmethyl)ethanamine (PubChem CID 63322120) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-ylmethyl)ethanamine
PubChem CID63322120
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC NameN-(2H-benzotriazol-5-ylmethyl)ethanamine
SMILESCCNCc1ccc2n[nH]nc2c1
InChIInChI=1S/C9H12N4/c1-2-10-6-7-3-4-8-9(5-7)12-13-11-8/h3-5,10H,2,6H2,1H3,(H,11,12,13)
InChIKeyWLBHBVJNJVLGES-UHFFFAOYSA-N
XLogP1.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(quinoxalin-6-ylmethyl)ethanamine
CID 62848680
N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine
CID 11558383
1-(2H-benzotriazol-5-yl)pentan-3-one
CID 163253722
1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 167791505
4-(ethylaminomethyl)-2-methylbenzaldehyde
CID 166723974
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
1-(2H-benzotriazol-5-ylmethyl)cyclopropan-1-ol
CID 117281460
N-(2H-benzotriazol-5-ylmethyl)quinazolin-2-amine
CID 167884841
N-[(1-propan-2-ylbenzimidazol-5-yl)methyl]ethanamine
CID 82493458

Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-ylmethyl)ethanamine?
The IUPAC name of N-(2H-benzotriazol-5-ylmethyl)ethanamine (CID 63322120) is N-(2H-benzotriazol-5-ylmethyl)ethanamine.
What is the SMILES notation for N-(2H-benzotriazol-5-ylmethyl)ethanamine?
The canonical SMILES for N-(2H-benzotriazol-5-ylmethyl)ethanamine is CCNCc1ccc2n[nH]nc2c1.
What is the InChIKey of N-(2H-benzotriazol-5-ylmethyl)ethanamine?
The InChIKey is WLBHBVJNJVLGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-2-10-6-7-3-4-8-9(5-7)12-13-11-8/h3-5,10H,2,6H2,1H3,(H,11,12,13).
What are the key properties of N-(2H-benzotriazol-5-ylmethyl)ethanamine?
N-(2H-benzotriazol-5-ylmethyl)ethanamine has a molecular weight of 176.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 63322120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).