2-[1-(dimethylamino)but-3-enyl]aniline

C12H18N2 — CID 173049207

IUPAC2-[1-(dimethylamino)but-3-enyl]aniline
SMILESC=CCC(c1ccccc1N)N(C)C
InChIInChI=1S/C12H18N2/c1-4-7-12(14(2)3)10-8-5-6-9-11(10)13/h4-6,8-9,12H,1,7,13H2,2-3H3
InChIKeyCCVOEGOKZAWKKE-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.45
Rot. Bonds4

About 2-[1-(dimethylamino)but-3-enyl]aniline

2-[1-(dimethylamino)but-3-enyl]aniline (PubChem CID 173049207) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-[1-(dimethylamino)but-3-enyl]aniline.

Molecular Properties

Compound Name2-[1-(dimethylamino)but-3-enyl]aniline
PubChem CID173049207
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-[1-(dimethylamino)but-3-enyl]aniline
SMILESC=CCC(c1ccccc1N)N(C)C
InChIInChI=1S/C12H18N2/c1-4-7-12(14(2)3)10-8-5-6-9-11(10)13/h4-6,8-9,12H,1,7,13H2,2-3H3
InChIKeyCCVOEGOKZAWKKE-UHFFFAOYSA-N
XLogP2.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
CID 55295901
2-hex-5-en-2-ylaniline
CID 101407888
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
2-(1-fluoroprop-2-enyl)aniline
CID 68602781
(1S)-1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55270848
1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55273070
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
2-(2-aminophenyl)but-3-enenitrile
CID 67462308
(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine
CID 171221750
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(2R)-N,N-dimethyl-1-phenylpent-4-en-2-amine
CID 129395248
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)but-3-enyl]aniline?
The IUPAC name of 2-[1-(dimethylamino)but-3-enyl]aniline (CID 173049207) is 2-[1-(dimethylamino)but-3-enyl]aniline.
What is the SMILES notation for 2-[1-(dimethylamino)but-3-enyl]aniline?
The canonical SMILES for 2-[1-(dimethylamino)but-3-enyl]aniline is C=CCC(c1ccccc1N)N(C)C.
What is the InChIKey of 2-[1-(dimethylamino)but-3-enyl]aniline?
The InChIKey is CCVOEGOKZAWKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-7-12(14(2)3)10-8-5-6-9-11(10)13/h4-6,8-9,12H,1,7,13H2,2-3H3.
What are the key properties of 2-[1-(dimethylamino)but-3-enyl]aniline?
2-[1-(dimethylamino)but-3-enyl]aniline has a molecular weight of 190.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)but-3-enyl]aniline is sourced from PubChem (CID 173049207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).