1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole

C17H21N — CID 166737598

IUPAC1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole
SMILESCC/C(=C\c1ccn(C)c1C)c1cccc(C)c1
InChIInChI=1S/C17H21N/c1-5-15(17-8-6-7-13(2)11-17)12-16-9-10-18(4)14(16)3/h6-12H,5H2,1-4H3/b15-12+
InChIKeyCVCBYFLRBPLUDJ-NTCAYCPXSA-N
MW239.36 g/mol
LogP4.59
Rot. Bonds3

About 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole

1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole (PubChem CID 166737598) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole.

Molecular Properties

Compound Name1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole
PubChem CID166737598
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole
SMILESCC/C(=C\c1ccn(C)c1C)c1cccc(C)c1
InChIInChI=1S/C17H21N/c1-5-15(17-8-6-7-13(2)11-17)12-16-9-10-18(4)14(16)3/h6-12H,5H2,1-4H3/b15-12+
InChIKeyCVCBYFLRBPLUDJ-NTCAYCPXSA-N
XLogP4.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-ethyl-1-methyl-2-[(E)-2-(3-methylphenyl)but-1-enyl]benzene
CID 145300557
4-(3-methylphenyl)-2-oxohex-3-enal
CID 175131053
2-[(Z)-2-phenylbut-1-enyl]phenol
CID 11031503
2-[(E)-1-amino-3-(3-methylphenyl)pent-3-enyl]-4-methylphenol
CID 139562271
5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one
CID 139998292
1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene
CID 135071585
1-(3-methylphenyl)-N-prop-2-enoxypropan-1-imine
CID 173346929
bis(3-methylphenyl)methanone
CID 17848
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
1-(3-methylphenyl)butan-1-one
CID 4304992
2-[2-(3-but-1-en-2-ylphenyl)hex-1-enyl]-1,4-dimethylbenzene
CID 142815850
(3-methylbenzoyl)azanium
CID 153183849

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole?
The IUPAC name of 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole (CID 166737598) is 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole.
What is the SMILES notation for 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole?
The canonical SMILES for 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole is CC/C(=C\c1ccn(C)c1C)c1cccc(C)c1.
What is the InChIKey of 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole?
The InChIKey is CVCBYFLRBPLUDJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H21N/c1-5-15(17-8-6-7-13(2)11-17)12-16-9-10-18(4)14(16)3/h6-12H,5H2,1-4H3/b15-12+.
What are the key properties of 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole?
1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole has a molecular weight of 239.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole is sourced from PubChem (CID 166737598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).