N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine

C19H24ClN3O4 — CID 119108081

IUPACN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCCCN3CCOCC3)o2)c(Cl)c1
InChIInChI=1S/C19H24ClN3O4/c20-18-13-15(23(24)25)3-5-17(18)19-6-4-16(27-19)14-21-7-1-2-8-22-9-11-26-12-10-22/h3-6,13,21H,1-2,7-12,14H2
InChIKeyWARUIGQCMYNTSM-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.71
Rot. Bonds9

About N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine (PubChem CID 119108081) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
PubChem CID119108081
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCCCN3CCOCC3)o2)c(Cl)c1
InChIInChI=1S/C19H24ClN3O4/c20-18-13-15(23(24)25)3-5-17(18)19-6-4-16(27-19)14-21-7-1-2-8-22-9-11-26-12-10-22/h3-6,13,21H,1-2,7-12,14H2
InChIKeyWARUIGQCMYNTSM-UHFFFAOYSA-N
XLogP3.71
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine?
The IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine (CID 119108081) is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine is O=[N+]([O-])c1ccc(-c2ccc(CNCCCCN3CCOCC3)o2)c(Cl)c1.
What is the InChIKey of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine?
The InChIKey is WARUIGQCMYNTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c20-18-13-15(23(24)25)3-5-17(18)19-6-4-16(27-19)14-21-7-1-2-8-22-9-11-26-12-10-22/h3-6,13,21H,1-2,7-12,14H2.
What are the key properties of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine?
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine has a molecular weight of 393.87 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine is sourced from PubChem (CID 119108081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).