(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine

C13H16FN — CID 176970067

IUPAC(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C)c1ccc(C)c(F)c1
InChIInChI=1S/C13H16FN/c1-5-11(9-15(3)4)12-7-6-10(2)13(14)8-12/h5-9H,1H2,2-4H3/b11-9+
InChIKeyNLSWCTGOWDRMLJ-PKNBQFBNSA-N
MW205.28 g/mol
LogP3.22
Rot. Bonds3

About (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine

(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine (PubChem CID 176970067) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine
PubChem CID176970067
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C)c1ccc(C)c(F)c1
InChIInChI=1S/C13H16FN/c1-5-11(9-15(3)4)12-7-6-10(2)13(14)8-12/h5-9H,1H2,2-4H3/b11-9+
InChIKeyNLSWCTGOWDRMLJ-PKNBQFBNSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)ethenamine
CID 129060192
(1E)-N,N-dimethyl-2-(3-prop-1-en-2-ylphenyl)buta-1,3-dien-1-amine
CID 145086695
3-fluoro-N',4-dimethyl-N-(1,1,1-trifluorobut-3-en-2-ylidene)benzenecarboximidamide
CID 170104415
3-fluoro-N,4-dimethyl-N-(4-methylphenyl)benzamide
CID 52851115
(2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine
CID 144500551
3-ethyl-1-(3-fluoro-4-methylphenyl)pent-2-en-1-one
CID 107128469
4-ethenyl-2-fluoro-1-methylbenzene
CID 20708999
1-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 107129792
N,N-diethyl-3-fluoro-4-methylbenzenecarboximidamide
CID 63179168
2-fluoro-1-methyl-4-[1-(4-methylphenyl)prop-1-en-2-yl]benzene
CID 71053887
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
CID 71246699
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine (CID 176970067) is (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine is C=C/C(=C\N(C)C)c1ccc(C)c(F)c1.
What is the InChIKey of (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine?
The InChIKey is NLSWCTGOWDRMLJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H16FN/c1-5-11(9-15(3)4)12-7-6-10(2)13(14)8-12/h5-9H,1H2,2-4H3/b11-9+.
What are the key properties of (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine?
(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine has a molecular weight of 205.28 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 176970067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).