chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine

C28H47ClN2 — CID 142519904

IUPACchloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine
SMILESC=C(NC1CCCCC1)C1(C)CC2CC(C)CC(c3ccccc3)(C2)C1.CCCl.CN
InChIInChI=1S/C25H37N.C2H5Cl.CH5N/c1-19-14-21-16-24(3,20(2)26-23-12-8-5-9-13-23)18-25(15-19,17-21)22-10-6-4-7-11-22;1-2-3;1-2/h4,6-7,10-11,19,21,23,26H,2,5,8-9,12-18H2,1,3H3;2H2,1H3;2H2,1H3
InChIKeyMCSSBOCIEXRSDL-UHFFFAOYSA-N
MW447.15 g/mol
LogP7.42
Rot. Bonds4

About chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine

chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine (PubChem CID 142519904) has the molecular formula C28H47ClN2 and a molecular weight of 447.15 g/mol. Its IUPAC name is chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine.

Molecular Properties

Compound Namechloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine
PubChem CID142519904
Molecular FormulaC28H47ClN2
Molecular Weight447.15 g/mol
Exact Mass446.34
IUPAC Namechloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine
SMILESC=C(NC1CCCCC1)C1(C)CC2CC(C)CC(c3ccccc3)(C2)C1.CCCl.CN
InChIInChI=1S/C25H37N.C2H5Cl.CH5N/c1-19-14-21-16-24(3,20(2)26-23-12-8-5-9-13-23)18-25(15-19,17-21)22-10-6-4-7-11-22;1-2-3;1-2/h4,6-7,10-11,19,21,23,26H,2,5,8-9,12-18H2,1,3H3;2H2,1H3;2H2,1H3
InChIKeyMCSSBOCIEXRSDL-UHFFFAOYSA-N
XLogP7.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.15
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine?
The IUPAC name of chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine (CID 142519904) is chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine.
What is the SMILES notation for chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine?
The canonical SMILES for chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine is C=C(NC1CCCCC1)C1(C)CC2CC(C)CC(c3ccccc3)(C2)C1.CCCl.CN.
What is the InChIKey of chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine?
The InChIKey is MCSSBOCIEXRSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N.C2H5Cl.CH5N/c1-19-14-21-16-24(3,20(2)26-23-12-8-5-9-13-23)18-25(15-19,17-21)22-10-6-4-7-11-22;1-2-3;1-2/h4,6-7,10-11,19,21,23,26H,2,5,8-9,12-18H2,1,3H3;2H2,1H3;2H2,1H3.
What are the key properties of chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine?
chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine has a molecular weight of 447.15 g/mol, XLogP of 7.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;N-[1-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)ethenyl]cyclohexanamine;methanamine is sourced from PubChem (CID 142519904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).