N-buta-1,3-dien-2-yl-4-methylaniline;ethane

C13H19N — CID 143234838

IUPACN-buta-1,3-dien-2-yl-4-methylaniline;ethane
SMILESC=CC(=C)Nc1ccc(C)cc1.CC
InChIInChI=1S/C11H13N.C2H6/c1-4-10(3)12-11-7-5-9(2)6-8-11;1-2/h4-8,12H,1,3H2,2H3;1-2H3
InChIKeyUQUCORIYLBHBIH-UHFFFAOYSA-N
MW189.30 g/mol
LogP4.13
Rot. Bonds3

About N-buta-1,3-dien-2-yl-4-methylaniline;ethane

N-buta-1,3-dien-2-yl-4-methylaniline;ethane (PubChem CID 143234838) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-4-methylaniline;ethane.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-4-methylaniline;ethane
PubChem CID143234838
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC NameN-buta-1,3-dien-2-yl-4-methylaniline;ethane
SMILESC=CC(=C)Nc1ccc(C)cc1.CC
InChIInChI=1S/C11H13N.C2H6/c1-4-10(3)12-11-7-5-9(2)6-8-11;1-2/h4-8,12H,1,3H2,2H3;1-2H3
InChIKeyUQUCORIYLBHBIH-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-buta-1,3-dien-2-yl-4-methylaniline
CID 143234839
N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline
CID 167231081
N-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylaniline
CID 177135056
(E)-2-ethenyl-N-(4-methylphenyl)but-2-enamide
CID 20735466
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
N-(4-methylphenyl)acetamide
CID 7684
S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate
CID 155719046
(E)-1-N'-(4-methylphenyl)ethene-1,1,2-triamine
CID 142512509
ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160
(E)-N'-(1-aminoethenyl)-3-chloro-N-(4-methylphenyl)but-2-enimidamide;ethane
CID 143338859
prop-2-enoic acid;1,4-xylene
CID 67822281
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-4-methylaniline;ethane?
The IUPAC name of N-buta-1,3-dien-2-yl-4-methylaniline;ethane (CID 143234838) is N-buta-1,3-dien-2-yl-4-methylaniline;ethane.
What is the SMILES notation for N-buta-1,3-dien-2-yl-4-methylaniline;ethane?
The canonical SMILES for N-buta-1,3-dien-2-yl-4-methylaniline;ethane is C=CC(=C)Nc1ccc(C)cc1.CC.
What is the InChIKey of N-buta-1,3-dien-2-yl-4-methylaniline;ethane?
The InChIKey is UQUCORIYLBHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C2H6/c1-4-10(3)12-11-7-5-9(2)6-8-11;1-2/h4-8,12H,1,3H2,2H3;1-2H3.
What are the key properties of N-buta-1,3-dien-2-yl-4-methylaniline;ethane?
N-buta-1,3-dien-2-yl-4-methylaniline;ethane has a molecular weight of 189.30 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-4-methylaniline;ethane is sourced from PubChem (CID 143234838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).