(E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine

C14H21BrN2 — CID 176971043

IUPAC(E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine
SMILESC/C=C(Br)\N=C1/C(CC)C=C(C)N1C1CCC1
InChIInChI=1S/C14H21BrN2/c1-4-11-9-10(3)17(12-7-6-8-12)14(11)16-13(15)5-2/h5,9,11-12H,4,6-8H2,1-3H3/b13-5-,16-14+
InChIKeyFHYSUWXMLVEDPI-ACRDNOBNSA-N
MW297.24 g/mol
LogP4.44
Rot. Bonds3

About (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine

(E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine (PubChem CID 176971043) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine
PubChem CID176971043
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name(E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine
SMILESC/C=C(Br)\N=C1/C(CC)C=C(C)N1C1CCC1
InChIInChI=1S/C14H21BrN2/c1-4-11-9-10(3)17(12-7-6-8-12)14(11)16-13(15)5-2/h5,9,11-12H,4,6-8H2,1-3H3/b13-5-,16-14+
InChIKeyFHYSUWXMLVEDPI-ACRDNOBNSA-N
XLogP4.44
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-(4-methylpentyl)-1-propan-2-yl-3H-pyrrol-2-imine
CID 171106563

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine?
The IUPAC name of (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine (CID 176971043) is (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine.
What is the SMILES notation for (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine?
The canonical SMILES for (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine is C/C=C(Br)\N=C1/C(CC)C=C(C)N1C1CCC1.
What is the InChIKey of (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine?
The InChIKey is FHYSUWXMLVEDPI-ACRDNOBNSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-4-11-9-10(3)17(12-7-6-8-12)14(11)16-13(15)5-2/h5,9,11-12H,4,6-8H2,1-3H3/b13-5-,16-14+.
What are the key properties of (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine?
(E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine has a molecular weight of 297.24 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1-bromoprop-1-enyl]-1-cyclobutyl-3-ethyl-5-methyl-3H-pyrrol-2-imine is sourced from PubChem (CID 176971043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).