(E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine

C21H30N2O — CID 143823072

IUPAC(E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine
SMILESCC.CC(=O)/C(=C/c1ccc(N)c(C)c1)c1ccccc1C.CN
InChIInChI=1S/C18H19NO.C2H6.CH5N/c1-12-6-4-5-7-16(12)17(14(3)20)11-15-8-9-18(19)13(2)10-15;2*1-2/h4-11H,19H2,1-3H3;1-2H3;2H2,1H3/b17-11-;;
InChIKeyMKEXCPIBYKTWEH-LIHJRMICSA-N
MW326.48 g/mol
LogP4.62
Rot. Bonds3

About (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine

(E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine (PubChem CID 143823072) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine.

Molecular Properties

Compound Name(E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine
PubChem CID143823072
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine
SMILESCC.CC(=O)/C(=C/c1ccc(N)c(C)c1)c1ccccc1C.CN
InChIInChI=1S/C18H19NO.C2H6.CH5N/c1-12-6-4-5-7-16(12)17(14(3)20)11-15-8-9-18(19)13(2)10-15;2*1-2/h4-11H,19H2,1-3H3;1-2H3;2H2,1H3/b17-11-;;
InChIKeyMKEXCPIBYKTWEH-LIHJRMICSA-N
XLogP4.62
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
CID 155030375
2-methyl-4-[(E)-2-(2-methylphenyl)ethenyl]aniline
CID 137498181
1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene
CID 145169100
ethane;1-(2-methylphenyl)ethanone
CID 91374073
3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
CID 69361395
4-amino-3-methylbenzaldehyde;butane;ethane
CID 143664770
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
ethane;methanamine;2-methylaniline
CID 91356397
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
ethane;1-(2-methylphenyl)ethanone;prop-1-ene
CID 171517790
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
CID 143135216

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine?
The IUPAC name of (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine (CID 143823072) is (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine.
What is the SMILES notation for (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine?
The canonical SMILES for (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine is CC.CC(=O)/C(=C/c1ccc(N)c(C)c1)c1ccccc1C.CN.
What is the InChIKey of (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine?
The InChIKey is MKEXCPIBYKTWEH-LIHJRMICSA-N. The full InChI is InChI=1S/C18H19NO.C2H6.CH5N/c1-12-6-4-5-7-16(12)17(14(3)20)11-15-8-9-18(19)13(2)10-15;2*1-2/h4-11H,19H2,1-3H3;1-2H3;2H2,1H3/b17-11-;;.
What are the key properties of (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine?
(E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine has a molecular weight of 326.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-3-methylphenyl)-3-(2-methylphenyl)but-3-en-2-one;ethane;methanamine is sourced from PubChem (CID 143823072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).