N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine

C18H22ClN3O4 — CID 119107685

IUPACN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCCN3CCOCC3)o2)c(Cl)c1
InChIInChI=1S/C18H22ClN3O4/c19-17-12-14(22(23)24)2-4-16(17)18-5-3-15(26-18)13-20-6-1-7-21-8-10-25-11-9-21/h2-5,12,20H,1,6-11,13H2
InChIKeyGQWQSAZNIHWBII-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.32
Rot. Bonds8

About N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 119107685) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
PubChem CID119107685
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCCN3CCOCC3)o2)c(Cl)c1
InChIInChI=1S/C18H22ClN3O4/c19-17-12-14(22(23)24)2-4-16(17)18-5-3-15(26-18)13-20-6-1-7-21-8-10-25-11-9-21/h2-5,12,20H,1,6-11,13H2
InChIKeyGQWQSAZNIHWBII-UHFFFAOYSA-N
XLogP3.32
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.32
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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Related Compounds

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
CID 119108081
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
CID 119107901
N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
CID 119107890
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
CID 119107664
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
CID 119108321
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 119107862
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-ethoxyethanamine
CID 119108100
4-[3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]propyl]morpholine
CID 170871274
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6473098
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125395
3-morpholin-4-yl-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine;dihydrochloride
CID 6456966
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine (CID 119107685) is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine is O=[N+]([O-])c1ccc(-c2ccc(CNCCCN3CCOCC3)o2)c(Cl)c1.
What is the InChIKey of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The InChIKey is GQWQSAZNIHWBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c19-17-12-14(22(23)24)2-4-16(17)18-5-3-15(26-18)13-20-6-1-7-21-8-10-25-11-9-21/h2-5,12,20H,1,6-11,13H2.
What are the key properties of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 379.84 g/mol, XLogP of 3.32, 8 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]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 119107685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).