2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline

C11H12BrN — CID 88991378

IUPAC2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline
SMILESC=C/C(Br)=C\c1cc(C)ccc1N
InChIInChI=1S/C11H12BrN/c1-3-10(12)7-9-6-8(2)4-5-11(9)13/h3-7H,1,13H2,2H3/b10-7+
InChIKeyDPFBRDVSFXABGV-JXMROGBWSA-N
MW238.13 g/mol
LogP3.50
Rot. Bonds2

About 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline

2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline (PubChem CID 88991378) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline
PubChem CID88991378
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline
SMILESC=C/C(Br)=C\c1cc(C)ccc1N
InChIInChI=1S/C11H12BrN/c1-3-10(12)7-9-6-8(2)4-5-11(9)13/h3-7H,1,13H2,2H3/b10-7+
InChIKeyDPFBRDVSFXABGV-JXMROGBWSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-2-amino-2-cyclopropylethenyl]-4-methylaniline
CID 169241549
2-(3-bromoprop-1-enyl)-4-methylaniline
CID 169475211
2,4-dimethylaniline;methanol
CID 70633605
3-(2-amino-5-methylphenyl)prop-2-enamide
CID 169481556
1-(4-amino-3-methylphenyl)prop-2-en-1-one
CID 116553934
4-methyl-2-(phenyliminomethyl)aniline
CID 139726369
2-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498863
(E)-3-(2-amino-5-methylphenyl)-2-[[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]methyl]prop-2-ene-1,1-diamine;ethanol
CID 144575937
1-(4-amino-3-ethenylphenyl)ethanone
CID 71501022
iodo 2-amino-5-methylbenzoate
CID 174945201
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
5-methyl-2-prop-2-enylaniline
CID 45078970

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline?
The IUPAC name of 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline (CID 88991378) is 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline.
What is the SMILES notation for 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline?
The canonical SMILES for 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline is C=C/C(Br)=C\c1cc(C)ccc1N.
What is the InChIKey of 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline?
The InChIKey is DPFBRDVSFXABGV-JXMROGBWSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-10(12)7-9-6-8(2)4-5-11(9)13/h3-7H,1,13H2,2H3/b10-7+.
What are the key properties of 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline?
2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline has a molecular weight of 238.13 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2-bromobuta-1,3-dienyl]-4-methylaniline is sourced from PubChem (CID 88991378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).