N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C16H24N4 — CID 63328712

IUPACN-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24N4/c1-16(2,3)14-7-5-13(6-8-14)11-17-10-9-15-19-18-12-20(15)4/h5-8,12,17H,9-11H2,1-4H3
InChIKeyNOTRMDMKMUNPKT-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.44
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63328712) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63328712
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24N4/c1-16(2,3)14-7-5-13(6-8-14)11-17-10-9-15-19-18-12-20(15)4/h5-8,12,17H,9-11H2,1-4H3
InChIKeyNOTRMDMKMUNPKT-UHFFFAOYSA-N
XLogP2.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.44
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-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113365432
2-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 63332413
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 63332359
2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 63332310
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329024
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 115350611
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332560
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332725
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]butan-2-ol
CID 79355147

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63328712) is N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is NOTRMDMKMUNPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-16(2,3)14-7-5-13(6-8-14)11-17-10-9-15-19-18-12-20(15)4/h5-8,12,17H,9-11H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 272.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63328712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).