N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine

C44H33NO — CID 154600261

About N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine

N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine (PubChem CID 154600261) has the molecular formula C44H33NO and a molecular weight of 591.75 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine
• PubChem CID: 154600261
• Molecular Formula: C44H33NO
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.26
• IUPAC Name: N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine
• SMILES: Cc1ccccc1N(c1ccc(C(C)C)cc1)c1ccc2c(c1)c1ccccc1c1c2ccc2c1oc1ccc3ccccc3c12
• InChI: InChI=1S/C44H33NO/c1-27(2)29-16-19-31(20-17-29)45(40-15-9-4-10-28(40)3)32-21-22-35-37-23-24-38-42-33-12-6-5-11-30(33)18-25-41(42)46-44(38)43(37)36-14-8-7-13-34(36)39(35)26-32/h4-27H,1-3H3
• InChIKey: LUSZXCPTIGHTSI-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine?

The IUPAC name of N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine (CID 154600261) is N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine.

What is the SMILES notation for N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine?

The canonical SMILES for N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine is Cc1ccccc1N(c1ccc(C(C)C)cc1)c1ccc2c(c1)c1ccccc1c1c2ccc2c1oc1ccc3ccccc3c12.

What is the InChIKey of N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine?

The InChIKey is LUSZXCPTIGHTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33NO/c1-27(2)29-16-19-31(20-17-29)45(40-15-9-4-10-28(40)3)32-21-22-35-37-23-24-38-42-33-12-6-5-11-30(33)18-25-41(42)46-44(38)43(37)36-14-8-7-13-34(36)39(35)26-32/h4-27H,1-3H3.

What are the key properties of N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine?

N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine has a molecular weight of 591.75 g/mol, XLogP of 13.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-oxaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine is sourced from PubChem (CID 154600261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).