N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene)

C32H62N2 — CID 156749867

About N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene)

N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene) (PubChem CID 156749867) has the molecular formula C32H62N2 and a molecular weight of 474.86 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene).

Molecular Properties

• Compound Name: N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene)
• PubChem CID: 156749867
• Molecular Formula: C32H62N2
• Molecular Weight: 474.86 g/mol
• Exact Mass: 474.49
• IUPAC Name: N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene)
• SMILES: C=CC.C=CC.CC.CC.CC1(CNC2CCCN(CC3=CCCC=C3)C2)CC(C(C)(C)C)C1
• InChI: InChI=1S/C22H38N2.2C3H6.2C2H6/c1-21(2,3)19-13-22(4,14-19)17-23-20-11-8-12-24(16-20)15-18-9-6-5-7-10-18;2*1-3-2;2*1-2/h6,9-10,19-20,23H,5,7-8,11-17H2,1-4H3;2*3H,1H2,2H3;2*1-2H3
• InChIKey: WGRBAKTYVAMJBW-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.86
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene)?

The IUPAC name of N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene) (CID 156749867) is N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene).

What is the SMILES notation for N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene)?

The canonical SMILES for N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene) is C=CC.C=CC.CC.CC.CC1(CNC2CCCN(CC3=CCCC=C3)C2)CC(C(C)(C)C)C1.

What is the InChIKey of N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene)?

The InChIKey is WGRBAKTYVAMJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2.2C3H6.2C2H6/c1-21(2,3)19-13-22(4,14-19)17-23-20-11-8-12-24(16-20)15-18-9-6-5-7-10-18;2*1-3-2;2*1-2/h6,9-10,19-20,23H,5,7-8,11-17H2,1-4H3;2*3H,1H2,2H3;2*1-2H3.

What are the key properties of N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene)?

N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene) has a molecular weight of 474.86 g/mol, XLogP of 9.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-tert-butyl-1-methylcyclobutyl)methyl]-1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-amine;ethane;bis(prop-1-ene) is sourced from PubChem (CID 156749867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).