N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline

C14H20N2O3S — CID 106495759

IUPACN-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
SMILESCCNc1cc(CSCC2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-2-15-13-8-11(5-6-14(13)16(17)18)9-20-10-12-4-3-7-19-12/h5-6,8,12,15H,2-4,7,9-10H2,1H3
InChIKeyABQVPPPXJBDCHB-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.44
Rot. Bonds7

About N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline

N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline (PubChem CID 106495759) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
PubChem CID106495759
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
SMILESCCNc1cc(CSCC2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-2-15-13-8-11(5-6-14(13)16(17)18)9-20-10-12-4-3-7-19-12/h5-6,8,12,15H,2-4,7,9-10H2,1H3
InChIKeyABQVPPPXJBDCHB-UHFFFAOYSA-N
XLogP3.44
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

[2-nitro-4-(oxolan-2-ylmethylsulfanylmethyl)phenyl]hydrazine
CID 106495807
4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline
CID 63486419
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
N-ethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-nitroaniline
CID 106925582
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444
5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline
CID 133389019

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline?
The IUPAC name of N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline (CID 106495759) is N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline.
What is the SMILES notation for N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline?
The canonical SMILES for N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline is CCNc1cc(CSCC2CCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline?
The InChIKey is ABQVPPPXJBDCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-15-13-8-11(5-6-14(13)16(17)18)9-20-10-12-4-3-7-19-12/h5-6,8,12,15H,2-4,7,9-10H2,1H3.
What are the key properties of N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline?
N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline has a molecular weight of 296.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline is sourced from PubChem (CID 106495759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).