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

C18H22ClN3O4 — CID 119107901

IUPACN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
SMILESCC(CNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCOCC1
InChIInChI=1S/C18H22ClN3O4/c1-13(21-6-8-25-9-7-21)11-20-12-15-3-5-18(26-15)16-4-2-14(22(23)24)10-17(16)19/h2-5,10,13,20H,6-9,11-12H2,1H3
InChIKeyGHGCKJVWTJOBRA-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.32
Rot. Bonds7

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

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine (PubChem CID 119107901) 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]-2-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
PubChem CID119107901
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
SMILESCC(CNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCOCC1
InChIInChI=1S/C18H22ClN3O4/c1-13(21-6-8-25-9-7-21)11-20-12-15-3-5-18(26-15)16-4-2-14(22(23)24)10-17(16)19/h2-5,10,13,20H,6-9,11-12H2,1H3
InChIKeyGHGCKJVWTJOBRA-UHFFFAOYSA-N
XLogP3.32
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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': '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]-3-morpholin-4-ylpropan-1-amine
CID 119107685
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-ethoxyethanamine
CID 119108100
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 55387478
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
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125395
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
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120781925

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine (CID 119107901) is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine is CC(CNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCOCC1.
What is the InChIKey of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine?
The InChIKey is GHGCKJVWTJOBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-13(21-6-8-25-9-7-21)11-20-12-15-3-5-18(26-15)16-4-2-14(22(23)24)10-17(16)19/h2-5,10,13,20H,6-9,11-12H2,1H3.
What are the key properties of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine?
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine has a molecular weight of 379.84 g/mol, XLogP of 3.32, 7 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]-2-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 119107901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).