N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine

C21H22Cl2N2O — CID 140975788

About N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine

N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine (PubChem CID 140975788) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine
• PubChem CID: 140975788
• Molecular Formula: C21H22Cl2N2O
• Molecular Weight: 389.33 g/mol
• Exact Mass: 388.11
• IUPAC Name: N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine
• SMILES: CN1[C@H]2CC[C@@H]1[C@H](c1ccccc1C=NO)[C@@H](c1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C21H22Cl2N2O/c1-25-15-7-9-20(25)21(16-5-3-2-4-14(16)12-24-26)17(11-15)13-6-8-18(22)19(23)10-13/h2-6,8,10,12,15,17,20-21,26H,7,9,11H2,1H3/t15-,17+,20+,21+/m0/s1
• InChIKey: NKVOVUNBLIGDKU-AXNOTKAXSA-N
• XLogP: 5.54
• TPSA: 35.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.33
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine?

The IUPAC name of N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine (CID 140975788) is N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine.

What is the SMILES notation for N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine?

The canonical SMILES for N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine is CN1[C@H]2CC[C@@H]1[C@H](c1ccccc1C=NO)[C@@H](c1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine?

The InChIKey is NKVOVUNBLIGDKU-AXNOTKAXSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-25-15-7-9-20(25)21(16-5-3-2-4-14(16)12-24-26)17(11-15)13-6-8-18(22)19(23)10-13/h2-6,8,10,12,15,17,20-21,26H,7,9,11H2,1H3/t15-,17+,20+,21+/m0/s1.

What are the key properties of N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine?

N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine has a molecular weight of 389.33 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 140975788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).