3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

C26H34BrN3O — CID 56841616

About 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol (PubChem CID 56841616) has the molecular formula C26H34BrN3O and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
• PubChem CID: 56841616
• Molecular Formula: C26H34BrN3O
• Molecular Weight: 484.48 g/mol
• Exact Mass: 483.19
• IUPAC Name: 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
• SMILES: CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CN[C@@H](C)[C@@H](O)c1ccccc1
• InChI: InChI=1S/C16H19BrN2.C10H15NO/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-8(11-2)10(12)9-6-4-3-5-7-9/h3-9,11,15H,10,12H2,1-2H3;3-8,10-12H,1-2H3/t;8-,10+/m.0/s1
• InChIKey: LYGIEVPQBWWLQK-PXRPMCEGSA-N
• XLogP: 5.26
• TPSA: 48.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?

The IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol (CID 56841616) is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol.

What is the SMILES notation for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?

The canonical SMILES for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol is CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CN[C@@H](C)[C@@H](O)c1ccccc1.

What is the InChIKey of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?

The InChIKey is LYGIEVPQBWWLQK-PXRPMCEGSA-N. The full InChI is InChI=1S/C16H19BrN2.C10H15NO/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-8(11-2)10(12)9-6-4-3-5-7-9/h3-9,11,15H,10,12H2,1-2H3;3-8,10-12H,1-2H3/t;8-,10+/m.0/s1.

What are the key properties of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol has a molecular weight of 484.48 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol is sourced from PubChem (CID 56841616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).