1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine

C18H22Cl2N2O — CID 87680169

IUPAC1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1N2C
InChIInChI=1S/C18H22Cl2N2O/c1-4-16(21-23-3)18-13(10-12-6-8-17(18)22(12)2)11-5-7-14(19)15(20)9-11/h5,7,9,12,17H,4,6,8,10H2,1-3H3/t12?,17-/m0/s1
InChIKeyOVRVUSUZLXURJV-TYJDENFWSA-N
MW353.29 g/mol
LogP5.03
Rot. Bonds4

About 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine

1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine (PubChem CID 87680169) has the molecular formula C18H22Cl2N2O and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine.

Molecular Properties

Compound Name1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
PubChem CID87680169
Molecular FormulaC18H22Cl2N2O
Molecular Weight353.29 g/mol
Exact Mass352.11
IUPAC Name1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1N2C
InChIInChI=1S/C18H22Cl2N2O/c1-4-16(21-23-3)18-13(10-12-6-8-17(18)22(12)2)11-5-7-14(19)15(20)9-11/h5,7,9,12,17H,4,6,8,10H2,1-3H3/t12?,17-/m0/s1
InChIKeyOVRVUSUZLXURJV-TYJDENFWSA-N
XLogP5.03
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The IUPAC name of 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine (CID 87680169) is 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine.
What is the SMILES notation for 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The canonical SMILES for 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine is CCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1N2C.
What is the InChIKey of 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The InChIKey is OVRVUSUZLXURJV-TYJDENFWSA-N. The full InChI is InChI=1S/C18H22Cl2N2O/c1-4-16(21-23-3)18-13(10-12-6-8-17(18)22(12)2)11-5-7-14(19)15(20)9-11/h5,7,9,12,17H,4,6,8,10H2,1-3H3/t12?,17-/m0/s1.
What are the key properties of 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine has a molecular weight of 353.29 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine is sourced from PubChem (CID 87680169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).