3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane

C23H31N — CID 143344240

IUPAC3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane
SMILESC=C(CC)C1=CC=C(C(Cc2ccccc2)C(=C)N)CC=C1.CC
InChIInChI=1S/C21H25N.C2H6/c1-4-16(2)19-11-8-12-20(14-13-19)21(17(3)22)15-18-9-6-5-7-10-18;1-2/h5-11,13-14,21H,2-4,12,15,22H2,1H3;1-2H3
InChIKeyQEIRWHCKQWCIFQ-UHFFFAOYSA-N
MW321.51 g/mol
LogP6.12
Rot. Bonds6

About 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane

3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane (PubChem CID 143344240) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane.

Molecular Properties

Compound Name3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane
PubChem CID143344240
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane
SMILESC=C(CC)C1=CC=C(C(Cc2ccccc2)C(=C)N)CC=C1.CC
InChIInChI=1S/C21H25N.C2H6/c1-4-16(2)19-11-8-12-20(14-13-19)21(17(3)22)15-18-9-6-5-7-10-18;1-2/h5-11,13-14,21H,2-4,12,15,22H2,1H3;1-2H3
InChIKeyQEIRWHCKQWCIFQ-UHFFFAOYSA-N
XLogP6.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane?
The IUPAC name of 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane (CID 143344240) is 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane.
What is the SMILES notation for 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane?
The canonical SMILES for 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane is C=C(CC)C1=CC=C(C(Cc2ccccc2)C(=C)N)CC=C1.CC.
What is the InChIKey of 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane?
The InChIKey is QEIRWHCKQWCIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N.C2H6/c1-4-16(2)19-11-8-12-20(14-13-19)21(17(3)22)15-18-9-6-5-7-10-18;1-2/h5-11,13-14,21H,2-4,12,15,22H2,1H3;1-2H3.
What are the key properties of 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane?
3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane has a molecular weight of 321.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-1-en-2-ylcyclohepta-1,3,5-trien-1-yl)-4-phenylbut-1-en-2-amine;ethane is sourced from PubChem (CID 143344240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).