N-but-3-en-2-yl-4-methoxy-2-methylaniline

C12H17NO — CID 107906934

IUPACN-but-3-en-2-yl-4-methoxy-2-methylaniline
SMILESC=CC(C)Nc1ccc(OC)cc1C
InChIInChI=1S/C12H17NO/c1-5-10(3)13-12-7-6-11(14-4)8-9(12)2/h5-8,10,13H,1H2,2-4H3
InChIKeyGCIQSENQBCBKIU-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.99
Rot. Bonds4

About N-but-3-en-2-yl-4-methoxy-2-methylaniline

N-but-3-en-2-yl-4-methoxy-2-methylaniline (PubChem CID 107906934) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N-but-3-en-2-yl-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-but-3-en-2-yl-4-methoxy-2-methylaniline
PubChem CID107906934
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN-but-3-en-2-yl-4-methoxy-2-methylaniline
SMILESC=CC(C)Nc1ccc(OC)cc1C
InChIInChI=1S/C12H17NO/c1-5-10(3)13-12-7-6-11(14-4)8-9(12)2/h5-8,10,13H,1H2,2-4H3
InChIKeyGCIQSENQBCBKIU-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-methyl-N-[(2S)-3-methylbutan-2-yl]aniline
CID 94885289
N-but-3-en-2-yl-2-methylaniline
CID 14765790
N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline
CID 62871322
methyl 3-(4-methoxy-2-methylanilino)butanoate
CID 62873162
4-methoxy-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 62868006
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-methylaniline
CID 62867709
N-but-3-en-2-yl-5-chloro-2-methylaniline
CID 107906214
4-methoxy-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116501292
N-(4-methoxy-2-methylphenyl)-2-sulfanylpropanamide
CID 107028771
1-(4-methoxy-2-methylphenyl)-3-propan-2-ylurea
CID 115606016
propan-2-yl N-(4-methoxy-2-methylphenyl)carbamate
CID 116655687
4-methoxy-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 62872602

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-4-methoxy-2-methylaniline?
The IUPAC name of N-but-3-en-2-yl-4-methoxy-2-methylaniline (CID 107906934) is N-but-3-en-2-yl-4-methoxy-2-methylaniline.
What is the SMILES notation for N-but-3-en-2-yl-4-methoxy-2-methylaniline?
The canonical SMILES for N-but-3-en-2-yl-4-methoxy-2-methylaniline is C=CC(C)Nc1ccc(OC)cc1C.
What is the InChIKey of N-but-3-en-2-yl-4-methoxy-2-methylaniline?
The InChIKey is GCIQSENQBCBKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-10(3)13-12-7-6-11(14-4)8-9(12)2/h5-8,10,13H,1H2,2-4H3.
What are the key properties of N-but-3-en-2-yl-4-methoxy-2-methylaniline?
N-but-3-en-2-yl-4-methoxy-2-methylaniline has a molecular weight of 191.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-4-methoxy-2-methylaniline is sourced from PubChem (CID 107906934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).