(E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine

C14H18BrN3 — CID 5342562

IUPAC(E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine
SMILESCN1CCN(/N=C/C(Br)=C\c2ccccc2)CC1
InChIInChI=1S/C14H18BrN3/c1-17-7-9-18(10-8-17)16-12-14(15)11-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/b14-11+,16-12+
InChIKeySPGPVJVHLDSDDT-MHMBTURYSA-N
MW308.22 g/mol
LogP2.66
Rot. Bonds3

About (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine

(E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine (PubChem CID 5342562) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine
PubChem CID5342562
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name(E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine
SMILESCN1CCN(/N=C/C(Br)=C\c2ccccc2)CC1
InChIInChI=1S/C14H18BrN3/c1-17-7-9-18(10-8-17)16-12-14(15)11-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/b14-11+,16-12+
InChIKeySPGPVJVHLDSDDT-MHMBTURYSA-N
XLogP2.66
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,E)-2-methyl-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine
CID 6901397
2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 5074564
(E,Z)-2-bromo-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6900705
(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
CID 6879956
2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride
CID 20981830
(E,E)-2-bromo-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6899949
2-methyl-3-phenyl-N-(4-phenylpiperazin-1-yl)prop-2-en-1-imine
CID 727330
2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
CID 135675989
N,N'-bis[(Z)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-N,N'-dimethylethane-1,2-diamine
CID 92842583
(E,Z)-2-chloro-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6880238
2-[(2-bromo-3-phenylprop-2-enylidene)amino]guanidine
CID 2858290
(E)-2-bromo-3-phenyl-N-(4-phenylphenyl)prop-2-en-1-imine
CID 21177366

Frequently Asked Questions

What is the IUPAC name of (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine?
The IUPAC name of (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine (CID 5342562) is (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine?
The canonical SMILES for (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine is CN1CCN(/N=C/C(Br)=C\c2ccccc2)CC1.
What is the InChIKey of (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine?
The InChIKey is SPGPVJVHLDSDDT-MHMBTURYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-17-7-9-18(10-8-17)16-12-14(15)11-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/b14-11+,16-12+.
What are the key properties of (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine?
(E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine has a molecular weight of 308.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-2-bromo-N-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 5342562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).