1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane

C29H45ClN2O2 — CID 143037759

About 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane

1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane (PubChem CID 143037759) has the molecular formula C29H45ClN2O2 and a molecular weight of 489.14 g/mol. Its IUPAC name is 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane.

Molecular Properties

• Compound Name: 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane
• PubChem CID: 143037759
• Molecular Formula: C29H45ClN2O2
• Molecular Weight: 489.14 g/mol
• Exact Mass: 488.32
• IUPAC Name: 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane
• SMILES: CC.CCN(CC(C1=CC=C(OCc2ccccc2)C(Cl)C=C1)C1(O)CCCCC1)C[C@@H](C)N
• InChI: InChI=1S/C27H39ClN2O2.C2H6/c1-3-30(18-21(2)29)19-24(27(31)16-8-5-9-17-27)23-12-14-25(28)26(15-13-23)32-20-22-10-6-4-7-11-22;1-2/h4,6-7,10-15,21,24-25,31H,3,5,8-9,16-20,29H2,1-2H3;1-2H3/t21-,24?,25?;/m1./s1
• InChIKey: SKSRGHMJQWFEHX-KDPKWQHRSA-N
• XLogP: 6.20
• TPSA: 58.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.14
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane?

The IUPAC name of 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane (CID 143037759) is 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane.

What is the SMILES notation for 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane?

The canonical SMILES for 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane is CC.CCN(CC(C1=CC=C(OCc2ccccc2)C(Cl)C=C1)C1(O)CCCCC1)C[C@@H](C)N.

What is the InChIKey of 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane?

The InChIKey is SKSRGHMJQWFEHX-KDPKWQHRSA-N. The full InChI is InChI=1S/C27H39ClN2O2.C2H6/c1-3-30(18-21(2)29)19-24(27(31)16-8-5-9-17-27)23-12-14-25(28)26(15-13-23)32-20-22-10-6-4-7-11-22;1-2/h4,6-7,10-15,21,24-25,31H,3,5,8-9,16-20,29H2,1-2H3;1-2H3/t21-,24?,25?;/m1./s1.

What are the key properties of 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane?

1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane has a molecular weight of 489.14 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2R)-2-aminopropyl]-ethylamino]-1-(5-chloro-4-phenylmethoxycyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexan-1-ol;ethane is sourced from PubChem (CID 143037759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).