3-[(1R)-1-aminobut-3-enyl]-2-methylaniline

C11H16N2 — CID 55295901

IUPAC3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
SMILESC=CC[C@@H](N)c1cccc(N)c1C
InChIInChI=1S/C11H16N2/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-4,6-7,11H,1,5,12-13H2,2H3/t11-/m1/s1
InChIKeyOVJPXIFZQZCHPW-LLVKDONJSA-N
MW176.26 g/mol
LogP2.15
Rot. Bonds3

About 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline

3-[(1R)-1-aminobut-3-enyl]-2-methylaniline (PubChem CID 55295901) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
PubChem CID55295901
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
SMILESC=CC[C@@H](N)c1cccc(N)c1C
InChIInChI=1S/C11H16N2/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-4,6-7,11H,1,5,12-13H2,2H3/t11-/m1/s1
InChIKeyOVJPXIFZQZCHPW-LLVKDONJSA-N
XLogP2.15
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
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

(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
(1S)-1-(3-bromo-2-methylphenyl)but-3-en-1-amine
CID 130655897
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
(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
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 130779704
2-[1-(dimethylamino)but-3-enyl]aniline
CID 173049207
(1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine
CID 130741028
(1R)-1-(2,3-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171204537
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline?
The IUPAC name of 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline (CID 55295901) is 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline.
What is the SMILES notation for 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline?
The canonical SMILES for 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline is C=CC[C@@H](N)c1cccc(N)c1C.
What is the InChIKey of 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline?
The InChIKey is OVJPXIFZQZCHPW-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-4,6-7,11H,1,5,12-13H2,2H3/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline?
3-[(1R)-1-aminobut-3-enyl]-2-methylaniline has a molecular weight of 176.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminobut-3-enyl]-2-methylaniline is sourced from PubChem (CID 55295901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).