N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine

C13H14N2O3 — CID 62504349

IUPACN-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
SMILESCc1ccc(CNCc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H14N2O3/c1-10-5-6-13(18-10)9-14-8-11-3-2-4-12(7-11)15(16)17/h2-7,14H,8-9H2,1H3
InChIKeyUYKYPEKKPBPKDD-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.79
Rot. Bonds5

About N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine

N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine (PubChem CID 62504349) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
PubChem CID62504349
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
SMILESCc1ccc(CNCc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H14N2O3/c1-10-5-6-13(18-10)9-14-8-11-3-2-4-12(7-11)15(16)17/h2-7,14H,8-9H2,1H3
InChIKeyUYKYPEKKPBPKDD-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-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
CID 17331715
[3-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]methanamine
CID 115213024
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62741635
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111467680
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine (CID 62504349) is N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine is Cc1ccc(CNCc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine?
The InChIKey is UYKYPEKKPBPKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10-5-6-13(18-10)9-14-8-11-3-2-4-12(7-11)15(16)17/h2-7,14H,8-9H2,1H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine?
N-[(5-methylfuran-2-yl)methyl]-1-(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-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine is sourced from PubChem (CID 62504349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).