N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine

C9H16N4 — CID 84718418

IUPACN-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine
SMILESCNCC1CCc2nn(C)nc2C1
InChIInChI=1S/C9H16N4/c1-10-6-7-3-4-8-9(5-7)12-13(2)11-8/h7,10H,3-6H2,1-2H3
InChIKeyXEHACQMYAFLOOV-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.14
Rot. Bonds2

About N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine

N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine (PubChem CID 84718418) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine
PubChem CID84718418
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine
SMILESCNCC1CCc2nn(C)nc2C1
InChIInChI=1S/C9H16N4/c1-10-6-7-3-4-8-9(5-7)12-13(2)11-8/h7,10H,3-6H2,1-2H3
InChIKeyXEHACQMYAFLOOV-UHFFFAOYSA-N
XLogP0.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
CID 84718414
N-methyl-1-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanamine
CID 84718287
N-methyl-1-(2-propyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanamine
CID 81425266
1-(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-6-yl)-N-methylmethanamine
CID 81425609
N-methyl-1-(4-methylidenecyclohexyl)methanamine
CID 88567743
1-(3-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-methylmethanamine
CID 83867915
N-methyl-1-[4-methyl-2-(4-methylcyclohexyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
CID 81425903
N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
CID 106849856
N-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)methanamine
CID 84717090
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-methylmethanamine
CID 83866008
N-methyl-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95732943
1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine
CID 81426131

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine?
The IUPAC name of N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine (CID 84718418) is N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine is CNCC1CCc2nn(C)nc2C1.
What is the InChIKey of N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine?
The InChIKey is XEHACQMYAFLOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-10-6-7-3-4-8-9(5-7)12-13(2)11-8/h7,10H,3-6H2,1-2H3.
What are the key properties of N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine?
N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine has a molecular weight of 180.25 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanamine is sourced from PubChem (CID 84718418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).