1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane

C31H52FN — CID 145169082

IUPAC1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane
SMILESC=C(NC)c1ccc(C)c(CCCC)c1.C=Cc1cc(C)c(C)c(C)c1.CC.CC.CCF
InChIInChI=1S/C14H21N.C11H14.C2H5F.2C2H6/c1-5-6-7-13-10-14(12(3)15-4)9-8-11(13)2;1-5-11-6-8(2)10(4)9(3)7-11;1-2-3;2*1-2/h8-10,15H,3,5-7H2,1-2,4H3;5-7H,1H2,2-4H3;2H2,1H3;2*1-2H3
InChIKeyNKCGSJPPJLBHAM-UHFFFAOYSA-N
MW457.76 g/mol
LogP9.81
Rot. Bonds6

About 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane

1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane (PubChem CID 145169082) has the molecular formula C31H52FN and a molecular weight of 457.76 g/mol. Its IUPAC name is 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane.

Molecular Properties

Compound Name1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane
PubChem CID145169082
Molecular FormulaC31H52FN
Molecular Weight457.76 g/mol
Exact Mass457.41
IUPAC Name1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane
SMILESC=C(NC)c1ccc(C)c(CCCC)c1.C=Cc1cc(C)c(C)c(C)c1.CC.CC.CCF
InChIInChI=1S/C14H21N.C11H14.C2H5F.2C2H6/c1-5-6-7-13-10-14(12(3)15-4)9-8-11(13)2;1-5-11-6-8(2)10(4)9(3)7-11;1-2-3;2*1-2/h8-10,15H,3,5-7H2,1-2,4H3;5-7H,1H2,2-4H3;2H2,1H3;2*1-2H3
InChIKeyNKCGSJPPJLBHAM-UHFFFAOYSA-N
XLogP9.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937
methyl 4-methyl-3-pentylbenzoate
CID 142303739
5-ethenyl-1,2,3-tripentylbenzene
CID 123244940
(1E)-2-(4-methyl-3-propylphenyl)buta-1,3-dien-1-amine
CID 145091561
ethane;4-ethenyl-1,2-dimethylbenzene
CID 142852203
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586585
4-[(Z)-but-2-en-2-yl]-1,2-dibutylbenzene
CID 174661250
1-(3-methoxy-4-methylphenyl)-N-methylethenamine
CID 143056515
N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
CID 144514179
1-butyl-2-ethenyl-3-methylbenzene
CID 154145018
3-butyl-4-methylphenol;2-methylhexane
CID 142056802

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane?
The IUPAC name of 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane (CID 145169082) is 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane.
What is the SMILES notation for 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane?
The canonical SMILES for 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane is C=C(NC)c1ccc(C)c(CCCC)c1.C=Cc1cc(C)c(C)c(C)c1.CC.CC.CCF.
What is the InChIKey of 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane?
The InChIKey is NKCGSJPPJLBHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C11H14.C2H5F.2C2H6/c1-5-6-7-13-10-14(12(3)15-4)9-8-11(13)2;1-5-11-6-8(2)10(4)9(3)7-11;1-2-3;2*1-2/h8-10,15H,3,5-7H2,1-2,4H3;5-7H,1H2,2-4H3;2H2,1H3;2*1-2H3.
What are the key properties of 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane?
1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane has a molecular weight of 457.76 g/mol, XLogP of 9.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-4-methylphenyl)-N-methylethenamine;ethane;5-ethenyl-1,2,3-trimethylbenzene;fluoroethane is sourced from PubChem (CID 145169082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).