(E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine

C23H29NO — CID 118588145

About (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine

(E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine (PubChem CID 118588145) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine
• PubChem CID: 118588145
• Molecular Formula: C23H29NO
• Molecular Weight: 335.49 g/mol
• Exact Mass: 335.22
• IUPAC Name: (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine
• SMILES: COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1
• InChI: InChI=1S/C23H29NO/c1-24(16-6-7-19-11-14-23(25-2)15-12-19)18-20-10-13-21-8-4-3-5-9-22(21)17-20/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3/b7-6+
• InChIKey: ZJEKVRPQEUMJRI-VOTSOKGWSA-N
• XLogP: 5.11
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	335.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine?

The IUPAC name of (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine (CID 118588145) is (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine.

What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine?

The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine is COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.

What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine?

The InChIKey is ZJEKVRPQEUMJRI-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H29NO/c1-24(16-6-7-19-11-14-23(25-2)15-12-19)18-20-10-13-21-8-4-3-5-9-22(21)17-20/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3/b7-6+.

What are the key properties of (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine?

(E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine has a molecular weight of 335.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-methoxyphenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 118588145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).