[4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine

C18H26N4 — CID 82222715

IUPAC[4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine
SMILESCC(C)(C)C1CCc2c(nnn2Cc2ccc(CN)cc2)C1
InChIInChI=1S/C18H26N4/c1-18(2,3)15-8-9-17-16(10-15)20-21-22(17)12-14-6-4-13(11-19)5-7-14/h4-7,15H,8-12,19H2,1-3H3
InChIKeySUVUVGYLCDQAAL-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.94
Rot. Bonds3

About [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine

[4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine (PubChem CID 82222715) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine
PubChem CID82222715
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name[4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine
SMILESCC(C)(C)C1CCc2c(nnn2Cc2ccc(CN)cc2)C1
InChIInChI=1S/C18H26N4/c1-18(2,3)15-8-9-17-16(10-15)20-21-22(17)12-14-6-4-13(11-19)5-7-14/h4-7,15H,8-12,19H2,1-3H3
InChIKeySUVUVGYLCDQAAL-UHFFFAOYSA-N
XLogP2.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine (CID 82222715) is [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine is CC(C)(C)C1CCc2c(nnn2Cc2ccc(CN)cc2)C1.
What is the InChIKey of [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine?
The InChIKey is SUVUVGYLCDQAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-18(2,3)15-8-9-17-16(10-15)20-21-22(17)12-14-6-4-13(11-19)5-7-14/h4-7,15H,8-12,19H2,1-3H3.
What are the key properties of [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine?
[4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine has a molecular weight of 298.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 82222715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).