3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine

C16H20N2O3S — CID 170865832

IUPAC3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1ccc(SCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3S/c1-17(2)9-3-5-13-7-8-16(15(11-13)18(19)20)22-12-14-6-4-10-21-14/h4,6-8,10-11H,3,5,9,12H2,1-2H3
InChIKeyRPYXWTMZPDKUOR-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.97
Rot. Bonds8

About 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine

3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine (PubChem CID 170865832) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine
PubChem CID170865832
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1ccc(SCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3S/c1-17(2)9-3-5-13-7-8-16(15(11-13)18(19)20)22-12-14-6-4-10-21-14/h4,6-8,10-11H,3,5,9,12H2,1-2H3
InChIKeyRPYXWTMZPDKUOR-UHFFFAOYSA-N
XLogP3.97
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170866025
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347
3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride
CID 170874939
2-(4-butyl-2-nitrophenyl)furan
CID 168524592
(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 103942428
N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 112761073
4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
CID 62190177
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
CID 80892997
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170866225
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine (CID 170865832) is 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1ccc(SCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is RPYXWTMZPDKUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-17(2)9-3-5-13-7-8-16(15(11-13)18(19)20)22-12-14-6-4-10-21-14/h4,6-8,10-11H,3,5,9,12H2,1-2H3.
What are the key properties of 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine?
3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 320.41 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170865832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).