3-[(E)-but-1-enyl]aniline;N-methylethanimine

C13H20N2 — CID 156839565

IUPAC3-[(E)-but-1-enyl]aniline;N-methylethanimine
SMILESC/C=N/C.CC/C=C/c1cccc(N)c1
InChIInChI=1S/C10H13N.C3H7N/c1-2-3-5-9-6-4-7-10(11)8-9;1-3-4-2/h3-8H,2,11H2,1H3;3H,1-2H3/b5-3+;4-3+
InChIKeyWSPFRKHDCDTGTI-ZSTZNOIXSA-N
MW204.32 g/mol
LogP3.40
Rot. Bonds2

About 3-[(E)-but-1-enyl]aniline;N-methylethanimine

3-[(E)-but-1-enyl]aniline;N-methylethanimine (PubChem CID 156839565) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]aniline;N-methylethanimine.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]aniline;N-methylethanimine
PubChem CID156839565
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-[(E)-but-1-enyl]aniline;N-methylethanimine
SMILESC/C=N/C.CC/C=C/c1cccc(N)c1
InChIInChI=1S/C10H13N.C3H7N/c1-2-3-5-9-6-4-7-10(11)8-9;1-3-4-2/h3-8H,2,11H2,1H3;3H,1-2H3/b5-3+;4-3+
InChIKeyWSPFRKHDCDTGTI-ZSTZNOIXSA-N
XLogP3.40
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-[(E)-but-1-enyl]benzene
CID 22159609
1-[(E)-but-1-enyl]-3-methylbenzene;ethane;ethenamine
CID 143443436
3-[(E)-4-(methylamino)pent-1-enyl]aniline
CID 18388238
benzene;but-1-enylbenzene
CID 157481332
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
3-[(E)-2-methoxyethenyl]aniline
CID 71681260
6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one
CID 158063432
3-but-1-enylbenzonitrile
CID 66844628
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
3-[2-(2-methylphenyl)ethenyl]aniline
CID 86115385
4-[(E)-but-1-enyl]-1,2-dimethylbenzene;methanamine
CID 144895148

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]aniline;N-methylethanimine?
The IUPAC name of 3-[(E)-but-1-enyl]aniline;N-methylethanimine (CID 156839565) is 3-[(E)-but-1-enyl]aniline;N-methylethanimine.
What is the SMILES notation for 3-[(E)-but-1-enyl]aniline;N-methylethanimine?
The canonical SMILES for 3-[(E)-but-1-enyl]aniline;N-methylethanimine is C/C=N/C.CC/C=C/c1cccc(N)c1.
What is the InChIKey of 3-[(E)-but-1-enyl]aniline;N-methylethanimine?
The InChIKey is WSPFRKHDCDTGTI-ZSTZNOIXSA-N. The full InChI is InChI=1S/C10H13N.C3H7N/c1-2-3-5-9-6-4-7-10(11)8-9;1-3-4-2/h3-8H,2,11H2,1H3;3H,1-2H3/b5-3+;4-3+.
What are the key properties of 3-[(E)-but-1-enyl]aniline;N-methylethanimine?
3-[(E)-but-1-enyl]aniline;N-methylethanimine has a molecular weight of 204.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]aniline;N-methylethanimine is sourced from PubChem (CID 156839565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).