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

C19H23ClN2O5 — CID 119107862

IUPACN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCCOCC3CCCO3)o2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O5/c20-18-11-14(22(23)24)4-6-17(18)19-7-5-15(27-19)12-21-8-2-9-25-13-16-3-1-10-26-16/h4-7,11,16,21H,1-3,8-10,12-13H2
InChIKeyMCQJPABQRWNOOY-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.18
Rot. Bonds10

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

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 119107862) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID119107862
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCCOCC3CCCO3)o2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O5/c20-18-11-14(22(23)24)4-6-17(18)19-7-5-15(27-19)12-21-8-2-9-25-13-16-3-1-10-26-16/h4-7,11,16,21H,1-3,8-10,12-13H2
InChIKeyMCQJPABQRWNOOY-UHFFFAOYSA-N
XLogP4.18
TPSA86.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.18
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]-3-ethoxypropan-1-amine
CID 119107664
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-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-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
CID 119107890
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
CID 119108321
methyl 5-[[3-(oxolan-2-ylmethoxy)propylamino]methyl]furan-2-carboxylate
CID 43232042
N-[(2,4-dichlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43081326
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125395
N-[(2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182486
N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115651725
N-[(4-bromo-3-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 103581519

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 119107862) is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is O=[N+]([O-])c1ccc(-c2ccc(CNCCCOCC3CCCO3)o2)c(Cl)c1.
What is the InChIKey of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is MCQJPABQRWNOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5/c20-18-11-14(22(23)24)4-6-17(18)19-7-5-15(27-19)12-21-8-2-9-25-13-16-3-1-10-26-16/h4-7,11,16,21H,1-3,8-10,12-13H2.
What are the key properties of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 394.86 g/mol, XLogP of 4.18, 10 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-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 119107862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).