2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide

C15H16BrN3O4 — CID 86984191

IUPAC2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(Br)o1
InChIInChI=1S/C15H16BrN3O4/c1-10(18(2)9-13-6-7-14(16)23-13)15(20)17-11-4-3-5-12(8-11)19(21)22/h3-8,10H,9H2,1-2H3,(H,17,20)
InChIKeyXRZSQMLPLPYRIN-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.41
Rot. Bonds6

About 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide

2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide (PubChem CID 86984191) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
PubChem CID86984191
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(Br)o1
InChIInChI=1S/C15H16BrN3O4/c1-10(18(2)9-13-6-7-14(16)23-13)15(20)17-11-4-3-5-12(8-11)19(21)22/h3-8,10H,9H2,1-2H3,(H,17,20)
InChIKeyXRZSQMLPLPYRIN-UHFFFAOYSA-N
XLogP3.41
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide
CID 94150048
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
CID 4880577
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706
N-(3-chlorophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanamide
CID 17436769
2-[furan-2-ylmethyl(methyl)amino]-N-(4-nitrophenyl)propanamide
CID 51171787
2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid
CID 122036952
(2R)-N-(3-cyanophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanamide
CID 9102045
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
2-[(2,3-dichlorophenyl)methyl-methylamino]-N-(4-nitrophenyl)propanamide
CID 55351839
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 78870121
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide (CID 86984191) is 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide is CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(Br)o1.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide?
The InChIKey is XRZSQMLPLPYRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-10(18(2)9-13-6-7-14(16)23-13)15(20)17-11-4-3-5-12(8-11)19(21)22/h3-8,10H,9H2,1-2H3,(H,17,20).
What are the key properties of 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide?
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide has a molecular weight of 382.21 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 86984191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).