1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine

C28H29N5O — CID 53300913

IUPAC1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H29N5O/c1-2-3-18-33-28(29-30-31-33)27(26-19-24-16-10-11-17-25(24)34-26)32(20-22-12-6-4-7-13-22)21-23-14-8-5-9-15-23/h4-17,19,27H,2-3,18,20-21H2,1H3
InChIKeyOHUYAUHMNMZSKR-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.01
Rot. Bonds10

About 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine

1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine (PubChem CID 53300913) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine
PubChem CID53300913
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H29N5O/c1-2-3-18-33-28(29-30-31-33)27(26-19-24-16-10-11-17-25(24)34-26)32(20-22-12-6-4-7-13-22)21-23-14-8-5-9-15-23/h4-17,19,27H,2-3,18,20-21H2,1H3
InChIKeyOHUYAUHMNMZSKR-UHFFFAOYSA-N
XLogP6.01
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine (CID 53300913) is 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine is CCCCn1nnnc1C(c1cc2ccccc2o1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine?
The InChIKey is OHUYAUHMNMZSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-2-3-18-33-28(29-30-31-33)27(26-19-24-16-10-11-17-25(24)34-26)32(20-22-12-6-4-7-13-22)21-23-14-8-5-9-15-23/h4-17,19,27H,2-3,18,20-21H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine?
1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine has a molecular weight of 451.57 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-N,N-dibenzyl-1-(1-butyltetrazol-5-yl)methanamine is sourced from PubChem (CID 53300913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).