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

C15H22N4 — CID 115623247

IUPAC3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
SMILESCC(NCc1cnn(-c2ccccc2)n1)C(C)(C)C
InChIInChI=1S/C15H22N4/c1-12(15(2,3)4)16-10-13-11-17-19(18-13)14-8-6-5-7-9-14/h5-9,11-12,16H,10H2,1-4H3
InChIKeyIPSZGRNAJHTMKY-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.79
Rot. Bonds4

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

3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine (PubChem CID 115623247) 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-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
PubChem CID115623247
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
SMILESCC(NCc1cnn(-c2ccccc2)n1)C(C)(C)C
InChIInChI=1S/C15H22N4/c1-12(15(2,3)4)16-10-13-11-17-19(18-13)14-8-6-5-7-9-14/h5-9,11-12,16H,10H2,1-4H3
InChIKeyIPSZGRNAJHTMKY-UHFFFAOYSA-N
XLogP2.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine
CID 115660602
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357
4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115660392
2-N,2-N,2-trimethyl-1-N-[(2-phenyltriazol-4-yl)methyl]propane-1,2-diamine
CID 28774650
1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 103769065
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
4-methyl-N-[(2-phenyltriazol-4-yl)methyl]pentan-1-amine
CID 54913963
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
CID 107850523
2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28774592
2,2,3,3-tetramethyl-N-[(2-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 79353260
N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 78987310

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine (CID 115623247) is 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine is CC(NCc1cnn(-c2ccccc2)n1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine?
The InChIKey is IPSZGRNAJHTMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-12(15(2,3)4)16-10-13-11-17-19(18-13)14-8-6-5-7-9-14/h5-9,11-12,16H,10H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine?
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine has a molecular weight of 258.37 g/mol, XLogP of 2.79, 4 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-2-amine is sourced from PubChem (CID 115623247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).