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

C16H19ClN2O4 — CID 119107664

IUPACN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C16H19ClN2O4/c1-2-22-9-3-8-18-11-13-5-7-16(23-13)14-6-4-12(19(20)21)10-15(14)17/h4-7,10,18H,2-3,8-9,11H2,1H3
InChIKeyGEWPNJSSJRKEIM-UHFFFAOYSA-N
MW338.79 g/mol
LogP4.02
Rot. Bonds9

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

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine (PubChem CID 119107664) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
PubChem CID119107664
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C16H19ClN2O4/c1-2-22-9-3-8-18-11-13-5-7-16(23-13)14-6-4-12(19(20)21)10-15(14)17/h4-7,10,18H,2-3,8-9,11H2,1H3
InChIKeyGEWPNJSSJRKEIM-UHFFFAOYSA-N
XLogP4.02
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 119107862
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
CID 119108321
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-morpholin-4-ylpropan-1-amine
CID 119107685
3-ethoxy-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43765268
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
CID 119108081
3-butoxy-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17207840
3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207913
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125395
3-butoxy-N-[[5-(2-chlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207893
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
CID 119107901

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine (CID 119107664) is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is GEWPNJSSJRKEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-2-22-9-3-8-18-11-13-5-7-16(23-13)14-6-4-12(19(20)21)10-15(14)17/h4-7,10,18H,2-3,8-9,11H2,1H3.
What are the key properties of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine?
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 338.79 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 119107664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).