N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine

C18H18ClN3O4 — CID 119125395

IUPACN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
SMILESCc1noc(C)c1CCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C18H18ClN3O4/c1-11-15(12(2)26-21-11)7-8-20-10-14-4-6-18(25-14)16-5-3-13(22(23)24)9-17(16)19/h3-6,9,20H,7-8,10H2,1-2H3
InChIKeyYISXDZDJMMMGPM-UHFFFAOYSA-N
MW375.81 g/mol
LogP4.45
Rot. Bonds7

About N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine (PubChem CID 119125395) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
PubChem CID119125395
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
SMILESCc1noc(C)c1CCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C18H18ClN3O4/c1-11-15(12(2)26-21-11)7-8-20-10-14-4-6-18(25-14)16-5-3-13(22(23)24)9-17(16)19/h3-6,9,20H,7-8,10H2,1-2H3
InChIKeyYISXDZDJMMMGPM-UHFFFAOYSA-N
XLogP4.45
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.45
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]-2-ethoxyethanamine
CID 119108100
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
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 119107685
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]-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-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17056447
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 119107862
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125348
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine (CID 119125395) is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine.
What is the SMILES notation for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The canonical SMILES for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine is Cc1noc(C)c1CCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
The InChIKey is YISXDZDJMMMGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11-15(12(2)26-21-11)7-8-20-10-14-4-6-18(25-14)16-5-3-13(22(23)24)9-17(16)19/h3-6,9,20H,7-8,10H2,1-2H3.
What are the key properties of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine?
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine has a molecular weight of 375.81 g/mol, XLogP of 4.45, 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-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine is sourced from PubChem (CID 119125395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).