2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline

C15H17BrN2O3 — CID 104815065

IUPAC2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NC(C)CCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17BrN2O3/c1-10-8-13(16)14(9-15(10)18(19)20)17-11(2)5-6-12-4-3-7-21-12/h3-4,7-9,11,17H,5-6H2,1-2H3
InChIKeyVUUGMDAJBSZOOC-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.69
Rot. Bonds6

About 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline

2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline (PubChem CID 104815065) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
PubChem CID104815065
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NC(C)CCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17BrN2O3/c1-10-8-13(16)14(9-15(10)18(19)20)17-11(2)5-6-12-4-3-7-21-12/h3-4,7-9,11,17H,5-6H2,1-2H3
InChIKeyVUUGMDAJBSZOOC-UHFFFAOYSA-N
XLogP4.69
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
N-[4-(furan-2-yl)butan-2-yl]-5-methyl-3-nitropyridin-2-amine
CID 66280485
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
CID 63670300
4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
4-bromo-2,3-dichloro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107787692
2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
CID 80805005
N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide
CID 41038143
N-[(2S)-4-(furan-2-yl)butan-2-yl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9340656
3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 82804835
N-[2-(furan-2-yl)ethyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43515391

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline (CID 104815065) is 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline is Cc1cc(Br)c(NC(C)CCc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline?
The InChIKey is VUUGMDAJBSZOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-10-8-13(16)14(9-15(10)18(19)20)17-11(2)5-6-12-4-3-7-21-12/h3-4,7-9,11,17H,5-6H2,1-2H3.
What are the key properties of 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline?
2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline has a molecular weight of 353.22 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline is sourced from PubChem (CID 104815065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).