(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine

C37H40BrN3O — CID 126483479

About (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine

(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine (PubChem CID 126483479) has the molecular formula C37H40BrN3O and a molecular weight of 622.65 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine.

Molecular Properties

• Compound Name: (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
• PubChem CID: 126483479
• Molecular Formula: C37H40BrN3O
• Molecular Weight: 622.65 g/mol
• Exact Mass: 621.24
• IUPAC Name: (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
• SMILES: CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1
• InChI: InChI=1S/C21H23NO.C16H17BrN2/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-14,20H,15-16H2,1-2H3;3-10,12H,11H2,1-2H3/b;16-9-/t20-;/m0./s1
• InChIKey: HSZIRXMCGLCCLG-WQDPONQLSA-N
• XLogP: 8.75
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?

The IUPAC name of (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine (CID 126483479) is (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine.

What is the SMILES notation for (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?

The canonical SMILES for (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine is CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.

What is the InChIKey of (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?

The InChIKey is HSZIRXMCGLCCLG-WQDPONQLSA-N. The full InChI is InChI=1S/C21H23NO.C16H17BrN2/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-14,20H,15-16H2,1-2H3;3-10,12H,11H2,1-2H3/b;16-9-/t20-;/m0./s1.

What are the key properties of (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?

(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine has a molecular weight of 622.65 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine is sourced from PubChem (CID 126483479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).