1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine

C17H29N3O2 — CID 143415620

IUPAC1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine
SMILESC=C/C(=C\C)Cc1ccc([N+](=O)[O-])cc1C.CCNC.CN
InChIInChI=1S/C13H15NO2.C3H9N.CH5N/c1-4-11(5-2)9-12-6-7-13(14(15)16)8-10(12)3;1-3-4-2;1-2/h4-8H,1,9H2,2-3H3;4H,3H2,1-2H3;2H2,1H3/b11-5+;;
InChIKeyDHOYZQACCHSKBX-JYENVBOSSA-N
MW307.44 g/mol
LogP3.38
Rot. Bonds5

About 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine

1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine (PubChem CID 143415620) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine.

Molecular Properties

Compound Name1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine
PubChem CID143415620
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine
SMILESC=C/C(=C\C)Cc1ccc([N+](=O)[O-])cc1C.CCNC.CN
InChIInChI=1S/C13H15NO2.C3H9N.CH5N/c1-4-11(5-2)9-12-6-7-13(14(15)16)8-10(12)3;1-3-4-2;1-2/h4-8H,1,9H2,2-3H3;4H,3H2,1-2H3;2H2,1H3/b11-5+;;
InChIKeyDHOYZQACCHSKBX-JYENVBOSSA-N
XLogP3.38
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine?
The IUPAC name of 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine (CID 143415620) is 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine.
What is the SMILES notation for 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine?
The canonical SMILES for 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine is C=C/C(=C\C)Cc1ccc([N+](=O)[O-])cc1C.CCNC.CN.
What is the InChIKey of 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine?
The InChIKey is DHOYZQACCHSKBX-JYENVBOSSA-N. The full InChI is InChI=1S/C13H15NO2.C3H9N.CH5N/c1-4-11(5-2)9-12-6-7-13(14(15)16)8-10(12)3;1-3-4-2;1-2/h4-8H,1,9H2,2-3H3;4H,3H2,1-2H3;2H2,1H3/b11-5+;;.
What are the key properties of 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine?
1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine has a molecular weight of 307.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine is sourced from PubChem (CID 143415620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).