3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine

C15H22N4 — CID 115600357

IUPAC3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H22N4/c1-15(2,3)9-10-16-11-13-12-17-19(18-13)14-7-5-4-6-8-14/h4-8,12,16H,9-11H2,1-3H3
InChIKeyJYMOIYXPYDYPHJ-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.79
Rot. Bonds5

About 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine

3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine (PubChem CID 115600357) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
PubChem CID115600357
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H22N4/c1-15(2,3)9-10-16-11-13-12-17-19(18-13)14-7-5-4-6-8-14/h4-8,12,16H,9-11H2,1-3H3
InChIKeyJYMOIYXPYDYPHJ-UHFFFAOYSA-N
XLogP2.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine
CID 113410140
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
2-N,2-N,2-trimethyl-1-N-[(2-phenyltriazol-4-yl)methyl]propane-1,2-diamine
CID 28774650
4-methyl-N-[(2-phenyltriazol-4-yl)methyl]pentan-1-amine
CID 54913963
3-cyclopropyl-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine
CID 115639415
2-(2-methylpyrazol-3-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 104694524
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115623247
2-[2-[(2-phenyltriazol-4-yl)methylamino]ethoxy]ethanol
CID 28774706
methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate
CID 60782497
2-ethyl-2-[[(2-phenyltriazol-4-yl)methylamino]methyl]butan-1-ol
CID 103845600
1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol
CID 113492048
1-(1-methylpyrazol-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]methanamine
CID 61350413

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine (CID 115600357) is 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine is CC(C)(C)CCNCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine?
The InChIKey is JYMOIYXPYDYPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-15(2,3)9-10-16-11-13-12-17-19(18-13)14-7-5-4-6-8-14/h4-8,12,16H,9-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine?
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 115600357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).