4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine

C13H14BrClN2O — CID 54865355

IUPAC4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2ccc(Br)o2)cc1Cl
InChIInChI=1S/C13H14BrClN2O/c1-17(2)12-5-3-9(7-11(12)15)16-8-10-4-6-13(14)18-10/h3-7,16H,8H2,1-2H3
InChIKeyPZZDEJXOAVQJPN-UHFFFAOYSA-N
MW329.63 g/mol
LogP4.37
Rot. Bonds4

About 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine

4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 54865355) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID54865355
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2ccc(Br)o2)cc1Cl
InChIInChI=1S/C13H14BrClN2O/c1-17(2)12-5-3-9(7-11(12)15)16-8-10-4-6-13(14)18-10/h3-7,16H,8H2,1-2H3
InChIKeyPZZDEJXOAVQJPN-UHFFFAOYSA-N
XLogP4.37
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine (CID 54865355) is 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(NCc2ccc(Br)o2)cc1Cl.
What is the InChIKey of 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is PZZDEJXOAVQJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-17(2)12-5-3-9(7-11(12)15)16-8-10-4-6-13(14)18-10/h3-7,16H,8H2,1-2H3.
What are the key properties of 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 329.63 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 54865355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).