4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline

C12H18N2 — CID 55270314

IUPAC4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline
SMILESC=CC[C@H](N)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H18N2/c1-4-5-12(13)10-6-8-11(9-7-10)14(2)3/h4,6-9,12H,1,5,13H2,2-3H3/t12-/m0/s1
InChIKeyAFEKYIXJKIRATK-LBPRGKRZSA-N
MW190.29 g/mol
LogP2.33
Rot. Bonds4

About 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline

4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline (PubChem CID 55270314) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline
PubChem CID55270314
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline
SMILESC=CC[C@H](N)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H18N2/c1-4-5-12(13)10-6-8-11(9-7-10)14(2)3/h4,6-9,12H,1,5,13H2,2-3H3/t12-/m0/s1
InChIKeyAFEKYIXJKIRATK-LBPRGKRZSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
CID 171201850
(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
CID 171211217
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
CID 171230366
(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride
CID 171214813
4-(1-amino-5-methylhexyl)-N,N-dimethylaniline
CID 105177155
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
N,N-dimethyl-4-(1-phenylhexa-1,5-dien-3-yl)aniline
CID 71390388

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline (CID 55270314) is 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline is C=CC[C@H](N)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline?
The InChIKey is AFEKYIXJKIRATK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-5-12(13)10-6-8-11(9-7-10)14(2)3/h4,6-9,12H,1,5,13H2,2-3H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline?
4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline has a molecular weight of 190.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline is sourced from PubChem (CID 55270314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).