3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine

C17H26N4 — CID 63332637

IUPAC3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
SMILESCn1cnnc1CCNC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H26N4/c1-17(2,3)12-15(14-8-6-5-7-9-14)18-11-10-16-20-19-13-21(16)4/h5-9,13,15,18H,10-12H2,1-4H3
InChIKeyOJAMTVNDOQXFCA-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.12
Rot. Bonds6

About 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine

3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine (PubChem CID 63332637) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
PubChem CID63332637
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
SMILESCn1cnnc1CCNC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H26N4/c1-17(2,3)12-15(14-8-6-5-7-9-14)18-11-10-16-20-19-13-21(16)4/h5-9,13,15,18H,10-12H2,1-4H3
InChIKeyOJAMTVNDOQXFCA-UHFFFAOYSA-N
XLogP3.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64545600
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-naphthalen-1-ylethanamine
CID 63329032
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid
CID 64561158
3,3-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1-phenylbutan-1-amine
CID 62133141
1-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 63328676
N-(dicyclopropylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329245
N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 55202094
1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 63332721
3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 106427012
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylpropan-1-amine
CID 54896093
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332560
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 106932117

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine (CID 63332637) is 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine is Cn1cnnc1CCNC(CC(C)(C)C)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine?
The InChIKey is OJAMTVNDOQXFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-17(2,3)12-15(14-8-6-5-7-9-14)18-11-10-16-20-19-13-21(16)4/h5-9,13,15,18H,10-12H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine?
3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 3.12, 6 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-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 63332637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).