(Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine

C13H21BrN2 — CID 143479844

IUPAC(Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine
SMILESC/C=C(/CC1N=C(C)CC1(C)C)N/C=C/Br
InChIInChI=1S/C13H21BrN2/c1-5-11(15-7-6-14)8-12-13(3,4)9-10(2)16-12/h5-7,12,15H,8-9H2,1-4H3/b7-6+,11-5-
InChIKeyQUSICZYEDOMDJL-WCFMJWFXSA-N
MW285.23 g/mol
LogP4.00
Rot. Bonds4

About (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine

(Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine (PubChem CID 143479844) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine.

Molecular Properties

Compound Name(Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine
PubChem CID143479844
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC Name(Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine
SMILESC/C=C(/CC1N=C(C)CC1(C)C)N/C=C/Br
InChIInChI=1S/C13H21BrN2/c1-5-11(15-7-6-14)8-12-13(3,4)9-10(2)16-12/h5-7,12,15H,8-9H2,1-4H3/b7-6+,11-5-
InChIKeyQUSICZYEDOMDJL-WCFMJWFXSA-N
XLogP4.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine?
The IUPAC name of (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine (CID 143479844) is (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine.
What is the SMILES notation for (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine?
The canonical SMILES for (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine is C/C=C(/CC1N=C(C)CC1(C)C)N/C=C/Br.
What is the InChIKey of (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine?
The InChIKey is QUSICZYEDOMDJL-WCFMJWFXSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-5-11(15-7-6-14)8-12-13(3,4)9-10(2)16-12/h5-7,12,15H,8-9H2,1-4H3/b7-6+,11-5-.
What are the key properties of (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine?
(Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine has a molecular weight of 285.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-2-bromoethenyl]-1-(3,3,5-trimethyl-2,4-dihydropyrrol-2-yl)but-2-en-2-amine is sourced from PubChem (CID 143479844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).