N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine

C9H16N4 — CID 83875590

IUPACN-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
SMILESCNCC1CCCc2nnn(C)c21
InChIInChI=1S/C9H16N4/c1-10-6-7-4-3-5-8-9(7)13(2)12-11-8/h7,10H,3-6H2,1-2H3
InChIKeyWTMNFUFYOGZBRO-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.45
Rot. Bonds2

About N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine

N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine (PubChem CID 83875590) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
PubChem CID83875590
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
SMILESCNCC1CCCc2nnn(C)c21
InChIInChI=1S/C9H16N4/c1-10-6-7-4-3-5-8-9(7)13(2)12-11-8/h7,10H,3-6H2,1-2H3
InChIKeyWTMNFUFYOGZBRO-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine?
The IUPAC name of N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine (CID 83875590) is N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine.
What is the SMILES notation for N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine?
The canonical SMILES for N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine is CNCC1CCCc2nnn(C)c21.
What is the InChIKey of N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine?
The InChIKey is WTMNFUFYOGZBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-10-6-7-4-3-5-8-9(7)13(2)12-11-8/h7,10H,3-6H2,1-2H3.
What are the key properties of N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine?
N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine has a molecular weight of 180.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine is sourced from PubChem (CID 83875590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).