N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine

C16H24N4 — CID 66204889

IUPACN-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2ccccc2C(C)(C)C)nn1
InChIInChI=1S/C16H24N4/c1-12(2)17-10-13-11-20(19-18-13)15-9-7-6-8-14(15)16(3,4)5/h6-9,11-12,17H,10H2,1-5H3
InChIKeyKEOIOGNWOVRUEM-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.06
Rot. Bonds4

About N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine

N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 66204889) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID66204889
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2ccccc2C(C)(C)C)nn1
InChIInChI=1S/C16H24N4/c1-12(2)17-10-13-11-20(19-18-13)15-9-7-6-8-14(15)16(3,4)5/h6-9,11-12,17H,10H2,1-5H3
InChIKeyKEOIOGNWOVRUEM-UHFFFAOYSA-N
XLogP3.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine (CID 66204889) is N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(-c2ccccc2C(C)(C)C)nn1.
What is the InChIKey of N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is KEOIOGNWOVRUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-12(2)17-10-13-11-20(19-18-13)15-9-7-6-8-14(15)16(3,4)5/h6-9,11-12,17H,10H2,1-5H3.
What are the key properties of N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 272.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66204889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).