N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride

C20H24ClN5O2 — CID 17333359

About N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride

N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 17333359) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
• PubChem CID: 17333359
• Molecular Formula: C20H24ClN5O2
• Molecular Weight: 401.90 g/mol
• Exact Mass: 401.16
• IUPAC Name: N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
• SMILES: C=CCNCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1.Cl
• InChI: InChI=1S/C20H23N5O2.ClH/c1-4-11-21-13-16-7-10-18(19(12-16)26-3)27-14-20-22-23-24-25(20)17-8-5-15(2)6-9-17;/h4-10,12,21H,1,11,13-14H2,2-3H3;1H
• InChIKey: XTBNFJIWDGCSSK-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.90
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride?

The IUPAC name of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride (CID 17333359) is N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride.

What is the SMILES notation for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride?

The canonical SMILES for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1.Cl.

What is the InChIKey of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride?

The InChIKey is XTBNFJIWDGCSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.ClH/c1-4-11-21-13-16-7-10-18(19(12-16)26-3)27-14-20-22-23-24-25(20)17-8-5-15(2)6-9-17;/h4-10,12,21H,1,11,13-14H2,2-3H3;1H.

What are the key properties of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride?

N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 401.90 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17333359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).