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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Related Compounds

4-N-[(4-bromophenyl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450826
4-[(5-bromofuran-2-yl)methylamino]-2-chlorobenzonitrile
CID 43348034
4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54865415
2-chloro-4-N-(furan-3-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63204464
4-bromo-N-[(5-bromofuran-2-yl)methyl]-3,5-dimethylaniline
CID 107571841
4-[(5-bromofuran-2-yl)methylamino]-N,N-dimethylbenzamide
CID 43681973
N-[(5-bromofuran-2-yl)methyl]quinoxalin-6-amine
CID 54863499
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 54865344
N-[(5-bromofuran-2-yl)methyl]-4-propylaniline
CID 28665805
2-[4-[(5-bromofuran-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
CID 43720757
N-[4-[(5-bromofuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 43725286
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine
CID 66118351

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).