N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine

C13H14N2O3 — CID 43222583

IUPACN-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
SMILESCc1ccc(CNCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-10-4-5-11(7-13(10)15(16)17)8-14-9-12-3-2-6-18-12/h2-7,14H,8-9H2,1H3
InChIKeyXKMDNKFHACLXOX-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.79
Rot. Bonds5

About N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine

N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine (PubChem CID 43222583) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
PubChem CID43222583
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
SMILESCc1ccc(CNCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-10-4-5-11(7-13(10)15(16)17)8-14-9-12-3-2-6-18-12/h2-7,14H,8-9H2,1H3
InChIKeyXKMDNKFHACLXOX-UHFFFAOYSA-N
XLogP2.79
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.79
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

N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
CID 17331715
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
1-(4-methyl-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960854
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275436
1-(4-methyl-3-nitrophenyl)-N-(pyridazin-3-ylmethyl)methanamine
CID 106834213
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 103275097
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine?
The IUPAC name of N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine (CID 43222583) is N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine is Cc1ccc(CNCc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine?
The InChIKey is XKMDNKFHACLXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10-4-5-11(7-13(10)15(16)17)8-14-9-12-3-2-6-18-12/h2-7,14H,8-9H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine?
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine has a molecular weight of 246.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine is sourced from PubChem (CID 43222583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).