acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine

C25H35BrN2 — CID 143169675

About acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine

acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine (PubChem CID 143169675) has the molecular formula C25H35BrN2 and a molecular weight of 443.47 g/mol. Its IUPAC name is acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine.

Molecular Properties

• Compound Name: acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine
• PubChem CID: 143169675
• Molecular Formula: C25H35BrN2
• Molecular Weight: 443.47 g/mol
• Exact Mass: 442.20
• IUPAC Name: acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine
• SMILES: C#C.CCC[C@@H](CN(C)C)N(Cc1cccc(CC)c1)Cc1ccccc1Br
• InChI: InChI=1S/C23H33BrN2.C2H2/c1-5-10-22(18-25(3)4)26(17-21-13-7-8-14-23(21)24)16-20-12-9-11-19(6-2)15-20;1-2/h7-9,11-15,22H,5-6,10,16-18H2,1-4H3;1-2H/t22-;/m0./s1
• InChIKey: LCNWSQVYIAQCDG-FTBISJDPSA-N
• XLogP: 5.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine?

The IUPAC name of acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine (CID 143169675) is acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine.

What is the SMILES notation for acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine?

The canonical SMILES for acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine is C#C.CCC[C@@H](CN(C)C)N(Cc1cccc(CC)c1)Cc1ccccc1Br.

What is the InChIKey of acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine?

The InChIKey is LCNWSQVYIAQCDG-FTBISJDPSA-N. The full InChI is InChI=1S/C23H33BrN2.C2H2/c1-5-10-22(18-25(3)4)26(17-21-13-7-8-14-23(21)24)16-20-12-9-11-19(6-2)15-20;1-2/h7-9,11-15,22H,5-6,10,16-18H2,1-4H3;1-2H/t22-;/m0./s1.

What are the key properties of acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine?

acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine has a molecular weight of 443.47 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine is sourced from PubChem (CID 143169675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).