N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine

C22H29N5 — CID 3193417

IUPACN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)C(c1ccc(C)cc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C22H29N5/c1-6-26(16-18-10-8-7-9-11-18)20(19-14-12-17(2)13-15-19)21-23-24-25-27(21)22(3,4)5/h7-15,20H,6,16H2,1-5H3
InChIKeyVKAACGJVQMXIEB-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.35
Rot. Bonds6

About N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine

N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine (PubChem CID 3193417) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine
PubChem CID3193417
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC NameN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)C(c1ccc(C)cc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C22H29N5/c1-6-26(16-18-10-8-7-9-11-18)20(19-14-12-17(2)13-15-19)21-23-24-25-27(21)22(3,4)5/h7-15,20H,6,16H2,1-5H3
InChIKeyVKAACGJVQMXIEB-UHFFFAOYSA-N
XLogP4.35
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine (CID 3193417) is N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine is CCN(Cc1ccccc1)C(c1ccc(C)cc1)c1nnnn1C(C)(C)C.
What is the InChIKey of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine?
The InChIKey is VKAACGJVQMXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-6-26(16-18-10-8-7-9-11-18)20(19-14-12-17(2)13-15-19)21-23-24-25-27(21)22(3,4)5/h7-15,20H,6,16H2,1-5H3.
What are the key properties of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine?
N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine has a molecular weight of 363.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 3193417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).