3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline

C15H18N2O3S — CID 80731798

IUPAC3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
SMILESCC(C)Oc1cc(NC(C)c2ccsc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-10(2)20-15-7-13(6-14(8-15)17(18)19)16-11(3)12-4-5-21-9-12/h4-11,16H,1-3H3
InChIKeyFSUOSNMEOXJLEM-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.62
Rot. Bonds6

About 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline

3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline (PubChem CID 80731798) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline.

Molecular Properties

Compound Name3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
PubChem CID80731798
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
SMILESCC(C)Oc1cc(NC(C)c2ccsc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-10(2)20-15-7-13(6-14(8-15)17(18)19)16-11(3)12-4-5-21-9-12/h4-11,16H,1-3H3
InChIKeyFSUOSNMEOXJLEM-UHFFFAOYSA-N
XLogP4.62
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.62
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

3-nitro-5-propan-2-yloxy-N-(1-thiophen-2-ylethyl)aniline
CID 80732659
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
2,5-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrrol-1-amine
CID 80732162
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
CID 80743530
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
3-chloro-5-nitro-N-(1-thiophen-3-ylethyl)pyridin-2-amine
CID 114046558
N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732753

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline?
The IUPAC name of 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline (CID 80731798) is 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline.
What is the SMILES notation for 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline?
The canonical SMILES for 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline is CC(C)Oc1cc(NC(C)c2ccsc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline?
The InChIKey is FSUOSNMEOXJLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10(2)20-15-7-13(6-14(8-15)17(18)19)16-11(3)12-4-5-21-9-12/h4-11,16H,1-3H3.
What are the key properties of 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline?
3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline has a molecular weight of 306.39 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline is sourced from PubChem (CID 80731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).