3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine

C16H20N2O3S — CID 170866025

IUPAC3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1cc([N+](=O)[O-])ccc1SCc1ccco1
InChIInChI=1S/C16H20N2O3S/c1-17(2)9-3-5-13-11-14(18(19)20)7-8-16(13)22-12-15-6-4-10-21-15/h4,6-8,10-11H,3,5,9,12H2,1-2H3
InChIKeyFDYQDYHFSCGTGH-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.97
Rot. Bonds8

About 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine

3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine (PubChem CID 170866025) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine
PubChem CID170866025
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1cc([N+](=O)[O-])ccc1SCc1ccco1
InChIInChI=1S/C16H20N2O3S/c1-17(2)9-3-5-13-11-14(18(19)20)7-8-16(13)22-12-15-6-4-10-21-15/h4,6-8,10-11H,3,5,9,12H2,1-2H3
InChIKeyFDYQDYHFSCGTGH-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-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170865832
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347
1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine
CID 62506135
N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide
CID 47011162
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153
2-[[furan-2-ylmethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]methyl]phenol
CID 86911070
N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
CID 80892997
3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865199
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367232
4-amino-3-(furan-2-ylmethylsulfanyl)benzenesulfonamide
CID 82900112

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine (CID 170866025) is 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1cc([N+](=O)[O-])ccc1SCc1ccco1.
What is the InChIKey of 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is FDYQDYHFSCGTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-17(2)9-3-5-13-11-14(18(19)20)7-8-16(13)22-12-15-6-4-10-21-15/h4,6-8,10-11H,3,5,9,12H2,1-2H3.
What are the key properties of 3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine?
3-[2-(furan-2-ylmethylsulfanyl)-5-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-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170866025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).