N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine

C31H51N3 — CID 66808787

About N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine

N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine (PubChem CID 66808787) has the molecular formula C31H51N3 and a molecular weight of 465.77 g/mol. Its IUPAC name is N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine
• PubChem CID: 66808787
• Molecular Formula: C31H51N3
• Molecular Weight: 465.77 g/mol
• Exact Mass: 465.41
• IUPAC Name: N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine
• SMILES: Cc1cc(C(C)C)c(C(N)CCNCC(N)c2c(C(C)C)cc(C)cc2C(C)C)c(C(C)C)c1
• InChI: InChI=1S/C31H51N3/c1-18(2)24-13-22(9)14-25(19(3)4)30(24)28(32)11-12-34-17-29(33)31-26(20(5)6)15-23(10)16-27(31)21(7)8/h13-16,18-21,28-29,34H,11-12,17,32-33H2,1-10H3
• InChIKey: XFERPAXBVPFHQN-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 64.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.77
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine?

The IUPAC name of N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine (CID 66808787) is N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine.

What is the SMILES notation for N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine?

The canonical SMILES for N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine is Cc1cc(C(C)C)c(C(N)CCNCC(N)c2c(C(C)C)cc(C)cc2C(C)C)c(C(C)C)c1.

What is the InChIKey of N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine?

The InChIKey is XFERPAXBVPFHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3/c1-18(2)24-13-22(9)14-25(19(3)4)30(24)28(32)11-12-34-17-29(33)31-26(20(5)6)15-23(10)16-27(31)21(7)8/h13-16,18-21,28-29,34H,11-12,17,32-33H2,1-10H3.

What are the key properties of N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine?

N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine has a molecular weight of 465.77 g/mol, XLogP of 7.48, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-amino-2-[4-methyl-2,6-di(propan-2-yl)phenyl]ethyl]-1-[4-methyl-2,6-di(propan-2-yl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 66808787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).