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

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Related Compounds

[1-(1-benzyltetrazol-5-yl)-2-phenylethyl]hydrazine
CID 132531197
2-(1-benzyltetrazol-5-yl)propanoic acid
CID 84695493
1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 70052916
1-benzyl-4-[1-(1-tert-butyltetrazol-5-yl)propyl]piperazine;hydrochloride
CID 171668184
1-benzyl-4-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]piperazine
CID 1443719
N-ethyl-1-[1-(2-phenylethyl)tetrazol-5-yl]ethanamine
CID 103085404
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-methyl-3-phenylpropanamide
CID 75503014
1-(1-benzyltetrazol-5-yl)-1-methylhydrazine
CID 155369783
(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 1438756
(2S)-2-[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-phenylethyl]pentanoic acid
CID 118499914
1-benzyl-5-[(Z)-hex-3-en-2-yl]tetrazole
CID 163754312
N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine
CID 53301024

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).