3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine

C16H24N4 — CID 64545600

IUPAC3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
SMILESCC(C)(C)CC(NCCc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C16H24N4/c1-16(2,3)11-14(13-7-5-4-6-8-13)17-10-9-15-18-12-19-20-15/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,19,20)
InChIKeyHLIODWXTICRXCN-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.11
Rot. Bonds6

About 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine

3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine (PubChem CID 64545600) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
PubChem CID64545600
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
SMILESCC(C)(C)CC(NCCc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C16H24N4/c1-16(2,3)11-14(13-7-5-4-6-8-13)17-10-9-15-18-12-19-20-15/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,19,20)
InChIKeyHLIODWXTICRXCN-UHFFFAOYSA-N
XLogP3.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64548527
1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64547333
1-naphthalen-2-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548139
3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
CID 63332637
1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548306
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64547950
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 61360611
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169
1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548319
2-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propane-1,2-diamine
CID 103390085
3,3-dimethyl-1-phenyl-N-(pyrimidin-5-ylmethyl)butan-1-amine
CID 62758422

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine (CID 64545600) is 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine is CC(C)(C)CC(NCCc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The InChIKey is HLIODWXTICRXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-16(2,3)11-14(13-7-5-4-6-8-13)17-10-9-15-18-12-19-20-15/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,19,20).
What are the key properties of 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine has a molecular weight of 272.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine is sourced from PubChem (CID 64545600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).