(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine

C13H14N2O3 — CID 43384480

IUPAC(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
SMILESCc1ccc(C(N)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C13H14N2O3/c1-8-3-4-10(7-9(8)2)13(14)11-5-6-12(18-11)15(16)17/h3-7,13H,14H2,1-2H3
InChIKeySPMZYXXVNIKXBR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.85
Rot. Bonds3

About (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine

(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine (PubChem CID 43384480) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
PubChem CID43384480
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
SMILESCc1ccc(C(N)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C13H14N2O3/c1-8-3-4-10(7-9(8)2)13(14)11-5-6-12(18-11)15(16)17/h3-7,13H,14H2,1-2H3
InChIKeySPMZYXXVNIKXBR-UHFFFAOYSA-N
XLogP2.85
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.85
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

(3,4-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384511
2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine
CID 43463989
(5-nitrofuran-2-yl)-phenylmethanamine
CID 43463910
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
(3-chloro-5-nitrophenyl)-(3,4-dimethylphenyl)methanamine
CID 43824984
(2-methylnaphthalen-1-yl)-(5-nitrofuran-2-yl)methanamine
CID 81430287
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
(2,5-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384513
(2,5-dichlorothiophen-3-yl)-(5-nitrofuran-2-yl)methanamine
CID 43464794
(3,4-dimethylphenyl)-(3,5-dimethylphenyl)methanamine
CID 43149143
(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
CID 61087360
2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
CID 61085395

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine?
The IUPAC name of (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine (CID 43384480) is (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine.
What is the SMILES notation for (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine?
The canonical SMILES for (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine is Cc1ccc(C(N)c2ccc([N+](=O)[O-])o2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine?
The InChIKey is SPMZYXXVNIKXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-3-4-10(7-9(8)2)13(14)11-5-6-12(18-11)15(16)17/h3-7,13H,14H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine?
(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine has a molecular weight of 246.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine is sourced from PubChem (CID 43384480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).