N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline

C17H21N3O4 — CID 134032103

IUPACN-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline
SMILESCc1ccc(C(CNc2ccccc2[N+](=O)[O-])N2CCOCC2)o1
InChIInChI=1S/C17H21N3O4/c1-13-6-7-17(24-13)16(19-8-10-23-11-9-19)12-18-14-4-2-3-5-15(14)20(21)22/h2-7,16,18H,8-12H2,1H3
InChIKeyLBHDKVXIRMCZMC-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.98
Rot. Bonds6

About N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline

N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline (PubChem CID 134032103) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline
PubChem CID134032103
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline
SMILESCc1ccc(C(CNc2ccccc2[N+](=O)[O-])N2CCOCC2)o1
InChIInChI=1S/C17H21N3O4/c1-13-6-7-17(24-13)16(19-8-10-23-11-9-19)12-18-14-4-2-3-5-15(14)20(21)22/h2-7,16,18H,8-12H2,1H3
InChIKeyLBHDKVXIRMCZMC-UHFFFAOYSA-N
XLogP2.98
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-nitropyridin-2-amine
CID 31882355
methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate
CID 55533713
N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
CID 120509324
2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55523142
2-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]propan-1-amine
CID 120509320
5-chloro-4-[[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-1H-pyridazin-6-one
CID 94179576
4-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyridin-2-amine
CID 133343420
1-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-phenylurea
CID 30089006
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-methyl-4-nitroaniline
CID 60503979
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
2-amino-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]acetamide
CID 119837790

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline?
The IUPAC name of N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline (CID 134032103) is N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline.
What is the SMILES notation for N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline?
The canonical SMILES for N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline is Cc1ccc(C(CNc2ccccc2[N+](=O)[O-])N2CCOCC2)o1.
What is the InChIKey of N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline?
The InChIKey is LBHDKVXIRMCZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-13-6-7-17(24-13)16(19-8-10-23-11-9-19)12-18-14-4-2-3-5-15(14)20(21)22/h2-7,16,18H,8-12H2,1H3.
What are the key properties of N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline?
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline has a molecular weight of 331.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline is sourced from PubChem (CID 134032103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).