(Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

C17H20Cl2N2 — CID 7103299

IUPAC(Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C/c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H20Cl2N2/c1-16(2)12-6-7-17(16,3)15(8-12)21-20-10-11-4-5-13(18)9-14(11)19/h4-5,9-10,12H,6-8H2,1-3H3/b20-10-,21-15-/t12-,17+/m0/s1
InChIKeyNAFPDVNYVQKEFO-ICIXGTFASA-N
MW323.27 g/mol
LogP5.61
Rot. Bonds2

About (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

(Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 7103299) has the molecular formula C17H20Cl2N2 and a molecular weight of 323.27 g/mol. Its IUPAC name is (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID7103299
Molecular FormulaC17H20Cl2N2
Molecular Weight323.27 g/mol
Exact Mass322.10
IUPAC Name(Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C/c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H20Cl2N2/c1-16(2)12-6-7-17(16,3)15(8-12)21-20-10-11-4-5-13(18)9-14(11)19/h4-5,9-10,12H,6-8H2,1-3H3/b20-10-,21-15-/t12-,17+/m0/s1
InChIKeyNAFPDVNYVQKEFO-ICIXGTFASA-N
XLogP5.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.27
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (CID 7103299) is (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C/c1ccc(Cl)cc1Cl)C2.
What is the InChIKey of (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is NAFPDVNYVQKEFO-ICIXGTFASA-N. The full InChI is InChI=1S/C17H20Cl2N2/c1-16(2)12-6-7-17(16,3)15(8-12)21-20-10-11-4-5-13(18)9-14(11)19/h4-5,9-10,12H,6-8H2,1-3H3/b20-10-,21-15-/t12-,17+/m0/s1.
What are the key properties of (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
(Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 323.27 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,4S)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 7103299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).