[4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate

C14H17BrN2O2 — CID 123949108

IUPAC[4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate
SMILESCC=C(/N=C/C)c1cc(Br)ccc1OC(=O)N(C)C
InChIInChI=1S/C14H17BrN2O2/c1-5-12(16-6-2)11-9-10(15)7-8-13(11)19-14(18)17(3)4/h5-9H,1-4H3/b12-5?,16-6+
InChIKeyAMWFCDVMWXHOIW-WKYZAMNCSA-N
MW325.21 g/mol
LogP3.96
Rot. Bonds3

About [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate

[4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate (PubChem CID 123949108) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate
PubChem CID123949108
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name[4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate
SMILESCC=C(/N=C/C)c1cc(Br)ccc1OC(=O)N(C)C
InChIInChI=1S/C14H17BrN2O2/c1-5-12(16-6-2)11-9-10(15)7-8-13(11)19-14(18)17(3)4/h5-9H,1-4H3/b12-5?,16-6+
InChIKeyAMWFCDVMWXHOIW-WKYZAMNCSA-N
XLogP3.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate (CID 123949108) is [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate is CC=C(/N=C/C)c1cc(Br)ccc1OC(=O)N(C)C.
What is the InChIKey of [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is AMWFCDVMWXHOIW-WKYZAMNCSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-5-12(16-6-2)11-9-10(15)7-8-13(11)19-14(18)17(3)4/h5-9H,1-4H3/b12-5?,16-6+.
What are the key properties of [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate?
[4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 325.21 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[1-(ethylideneamino)prop-1-enyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 123949108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).