2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine

C9H14N4 — CID 63997875

IUPAC2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cn(C)nn1
InChIInChI=1S/C9H14N4/c1-5-9(2,3)10-6-8-7-13(4)12-11-8/h1,7,10H,6H2,2-4H3
InChIKeyCHUACAGMXNBGAZ-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.32
Rot. Bonds3

About 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine

2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine (PubChem CID 63997875) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound Name2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine
PubChem CID63997875
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cn(C)nn1
InChIInChI=1S/C9H14N4/c1-5-9(2,3)10-6-8-7-13(4)12-11-8/h1,7,10H,6H2,2-4H3
InChIKeyCHUACAGMXNBGAZ-UHFFFAOYSA-N
XLogP0.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,4-trimethyl-N-[(1-methyltriazol-4-yl)methyl]pentan-2-amine
CID 62755426
3-ethyl-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine
CID 65039892
N-[(1-methyltriazol-4-yl)methyl]pyrimidin-2-amine
CID 127015751
1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
CID 107867129
2-ethyl-2-[(1-methyltriazol-4-yl)methylamino]butanoic acid
CID 107045011
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
N-methoxy-1-(1-methyltriazol-4-yl)methanamine
CID 82707197
2-bromo-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756659
2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755411
N-tert-butyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054859
1,1,1-trifluoro-N-methyl-3-(1-methyltriazol-4-yl)propan-2-amine
CID 107064626
1-methyl-4-pent-4-ynyltriazole
CID 58281228

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine?
The IUPAC name of 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine (CID 63997875) is 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine is C#CC(C)(C)NCc1cn(C)nn1.
What is the InChIKey of 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine?
The InChIKey is CHUACAGMXNBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-5-9(2,3)10-6-8-7-13(4)12-11-8/h1,7,10H,6H2,2-4H3.
What are the key properties of 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine?
2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine has a molecular weight of 178.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 63997875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).