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

C21H26ClN5 — CID 3193421

IUPACN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)C(c1ccc(Cl)cc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C21H26ClN5/c1-5-26(15-16-9-7-6-8-10-16)19(17-11-13-18(22)14-12-17)20-23-24-25-27(20)21(2,3)4/h6-14,19H,5,15H2,1-4H3
InChIKeyLLZBBUSYDDCIHI-UHFFFAOYSA-N
MW383.93 g/mol
LogP4.69
Rot. Bonds6

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

N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine (PubChem CID 3193421) has the molecular formula C21H26ClN5 and a molecular weight of 383.93 g/mol. Its IUPAC name is N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine
PubChem CID3193421
Molecular FormulaC21H26ClN5
Molecular Weight383.93 g/mol
Exact Mass383.19
IUPAC NameN-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)C(c1ccc(Cl)cc1)c1nnnn1C(C)(C)C
InChIInChI=1S/C21H26ClN5/c1-5-26(15-16-9-7-6-8-10-16)19(17-11-13-18(22)14-12-17)20-23-24-25-27(20)21(2,3)4/h6-14,19H,5,15H2,1-4H3
InChIKeyLLZBBUSYDDCIHI-UHFFFAOYSA-N
XLogP4.69
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 54.69
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-chlorophenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine (CID 3193421) is N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine is CCN(Cc1ccccc1)C(c1ccc(Cl)cc1)c1nnnn1C(C)(C)C.
What is the InChIKey of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine?
The InChIKey is LLZBBUSYDDCIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5/c1-5-26(15-16-9-7-6-8-10-16)19(17-11-13-18(22)14-12-17)20-23-24-25-27(20)21(2,3)4/h6-14,19H,5,15H2,1-4H3.
What are the key properties of N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine?
N-benzyl-N-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]ethanamine has a molecular weight of 383.93 g/mol, XLogP of 4.69, 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-chlorophenyl)methyl]ethanamine is sourced from PubChem (CID 3193421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).