2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane

C24H33ClN2 — CID 143162915

IUPAC2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane
SMILESCC.Cc1ccc(N)c(C2=CCN(C/C=C/C3=CCCC(Cl)C=C3)CC2)c1
InChIInChI=1S/C22H27ClN2.C2H6/c1-17-7-10-22(24)21(16-17)19-11-14-25(15-12-19)13-3-5-18-4-2-6-20(23)9-8-18;1-2/h3-5,7-11,16,20H,2,6,12-15,24H2,1H3;1-2H3/b5-3+;
InChIKeyNJVWGXCCEMUWBC-WGCWOXMQSA-N
MW385.00 g/mol
LogP6.13
Rot. Bonds4

About 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane

2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane (PubChem CID 143162915) has the molecular formula C24H33ClN2 and a molecular weight of 385.00 g/mol. Its IUPAC name is 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane.

Molecular Properties

Compound Name2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane
PubChem CID143162915
Molecular FormulaC24H33ClN2
Molecular Weight385.00 g/mol
Exact Mass384.23
IUPAC Name2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane
SMILESCC.Cc1ccc(N)c(C2=CCN(C/C=C/C3=CCCC(Cl)C=C3)CC2)c1
InChIInChI=1S/C22H27ClN2.C2H6/c1-17-7-10-22(24)21(16-17)19-11-14-25(15-12-19)13-3-5-18-4-2-6-20(23)9-8-18;1-2/h3-5,7-11,16,20H,2,6,12-15,24H2,1H3;1-2H3/b5-3+;
InChIKeyNJVWGXCCEMUWBC-WGCWOXMQSA-N
XLogP6.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.00
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane?
The IUPAC name of 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane (CID 143162915) is 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane.
What is the SMILES notation for 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane?
The canonical SMILES for 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane is CC.Cc1ccc(N)c(C2=CCN(C/C=C/C3=CCCC(Cl)C=C3)CC2)c1.
What is the InChIKey of 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane?
The InChIKey is NJVWGXCCEMUWBC-WGCWOXMQSA-N. The full InChI is InChI=1S/C22H27ClN2.C2H6/c1-17-7-10-22(24)21(16-17)19-11-14-25(15-12-19)13-3-5-18-4-2-6-20(23)9-8-18;1-2/h3-5,7-11,16,20H,2,6,12-15,24H2,1H3;1-2H3/b5-3+;.
What are the key properties of 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane?
2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane has a molecular weight of 385.00 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(5-chlorocyclohepta-1,6-dien-1-yl)prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-4-methylaniline;ethane is sourced from PubChem (CID 143162915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).