4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine

C12H13BrN2O — CID 61469654

IUPAC4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCCc1ccco1
InChIInChI=1S/C12H13BrN2O/c13-9-3-4-12(11(14)8-9)15-6-5-10-2-1-7-16-10/h1-4,7-8,15H,5-6,14H2
InChIKeyMMSYYWFEDODUIV-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.28
Rot. Bonds4

About 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine

4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 61469654) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
PubChem CID61469654
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCCc1ccco1
InChIInChI=1S/C12H13BrN2O/c13-9-3-4-12(11(14)8-9)15-6-5-10-2-1-7-16-10/h1-4,7-8,15H,5-6,14H2
InChIKeyMMSYYWFEDODUIV-UHFFFAOYSA-N
XLogP3.28
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
1-N-[2-(furan-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 61469783
3-chloro-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
CID 104834271
2-chloro-4-N-[2-(furan-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 113334246
3-N-[2-(furan-2-yl)ethyl]benzene-1,3-diamine
CID 61469743
8-N-[2-(furan-2-yl)ethyl]quinoline-5,8-diamine
CID 61469423
4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine
CID 115125527
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
4-bromo-1-N-[2-(2,4-dichlorophenyl)ethyl]benzene-1,2-diamine
CID 28903733
4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 115125536
3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile
CID 102815672

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine (CID 61469654) is 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine is Nc1cc(Br)ccc1NCCc1ccco1.
What is the InChIKey of 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is MMSYYWFEDODUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-9-3-4-12(11(14)8-9)15-6-5-10-2-1-7-16-10/h1-4,7-8,15H,5-6,14H2.
What are the key properties of 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine?
4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 281.15 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 61469654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).