N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine

C29H36N6 — CID 3229312

IUPACN-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine
SMILESCC(C)(C)c1ccc(CN(Cc2ccccc2)C(c2ccccn2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C29H36N6/c1-28(2,3)24-17-15-23(16-18-24)21-34(20-22-12-8-7-9-13-22)26(25-14-10-11-19-30-25)27-31-32-33-35(27)29(4,5)6/h7-19,26H,20-21H2,1-6H3
InChIKeyASAIKGBIRKCLLU-UHFFFAOYSA-N
MW468.65 g/mol
LogP5.91
Rot. Bonds7

About N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine

N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine (PubChem CID 3229312) has the molecular formula C29H36N6 and a molecular weight of 468.65 g/mol. Its IUPAC name is N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine
PubChem CID3229312
Molecular FormulaC29H36N6
Molecular Weight468.65 g/mol
Exact Mass468.30
IUPAC NameN-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine
SMILESCC(C)(C)c1ccc(CN(Cc2ccccc2)C(c2ccccn2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C29H36N6/c1-28(2,3)24-17-15-23(16-18-24)21-34(20-22-12-8-7-9-13-22)26(25-14-10-11-19-30-25)27-31-32-33-35(27)29(4,5)6/h7-19,26H,20-21H2,1-6H3
InChIKeyASAIKGBIRKCLLU-UHFFFAOYSA-N
XLogP5.91
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine?
The IUPAC name of N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine (CID 3229312) is N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine.
What is the SMILES notation for N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine?
The canonical SMILES for N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine is CC(C)(C)c1ccc(CN(Cc2ccccc2)C(c2ccccn2)c2nnnn2C(C)(C)C)cc1.
What is the InChIKey of N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine?
The InChIKey is ASAIKGBIRKCLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6/c1-28(2,3)24-17-15-23(16-18-24)21-34(20-22-12-8-7-9-13-22)26(25-14-10-11-19-30-25)27-31-32-33-35(27)29(4,5)6/h7-19,26H,20-21H2,1-6H3.
What are the key properties of N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine?
N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine has a molecular weight of 468.65 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-tert-butylphenyl)methyl]-1-(1-tert-butyltetrazol-5-yl)-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 3229312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).