N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine

C22H27N9 — CID 146657706

IUPACN-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine
SMILESCC(C)(C)n1nnnc1C(NCCc1ccccc1)c1nnnn1Cc1ccccc1
InChIInChI=1S/C22H27N9/c1-22(2,3)31-21(25-27-29-31)19(23-15-14-17-10-6-4-7-11-17)20-24-26-28-30(20)16-18-12-8-5-9-13-18/h4-13,19,23H,14-16H2,1-3H3
InChIKeyMULLWYSGBPWQDF-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.38
Rot. Bonds8

About N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine

N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine (PubChem CID 146657706) has the molecular formula C22H27N9 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine
PubChem CID146657706
Molecular FormulaC22H27N9
Molecular Weight417.52 g/mol
Exact Mass417.24
IUPAC NameN-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine
SMILESCC(C)(C)n1nnnc1C(NCCc1ccccc1)c1nnnn1Cc1ccccc1
InChIInChI=1S/C22H27N9/c1-22(2,3)31-21(25-27-29-31)19(23-15-14-17-10-6-4-7-11-17)20-24-26-28-30(20)16-18-12-8-5-9-13-18/h4-13,19,23H,14-16H2,1-3H3
InChIKeyMULLWYSGBPWQDF-UHFFFAOYSA-N
XLogP2.38
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine 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-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine (CID 146657706) is N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine is CC(C)(C)n1nnnc1C(NCCc1ccccc1)c1nnnn1Cc1ccccc1.
What is the InChIKey of N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine?
The InChIKey is MULLWYSGBPWQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9/c1-22(2,3)31-21(25-27-29-31)19(23-15-14-17-10-6-4-7-11-17)20-24-26-28-30(20)16-18-12-8-5-9-13-18/h4-13,19,23H,14-16H2,1-3H3.
What are the key properties of N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine?
N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine has a molecular weight of 417.52 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyltetrazol-5-yl)-(1-tert-butyltetrazol-5-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 146657706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).