N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline

C15H22N2O3S — CID 83003088

IUPACN-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCC2(C)CCCS2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3S/c1-11(2)20-14-9-12(5-6-13(14)17(18)19)16-10-15(3)7-4-8-21-15/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyXAPCFESYZPJCTE-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.08
Rot. Bonds6

About N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline

N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline (PubChem CID 83003088) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
PubChem CID83003088
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCC2(C)CCCS2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3S/c1-11(2)20-14-9-12(5-6-13(14)17(18)19)16-10-15(3)7-4-8-21-15/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyXAPCFESYZPJCTE-UHFFFAOYSA-N
XLogP4.08
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.08
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-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
CID 80527892
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
CID 83012303
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
CID 83006126
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80853026

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline (CID 83003088) is N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline is CC(C)Oc1cc(NCC2(C)CCCS2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline?
The InChIKey is XAPCFESYZPJCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(2)20-14-9-12(5-6-13(14)17(18)19)16-10-15(3)7-4-8-21-15/h5-6,9,11,16H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline?
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline has a molecular weight of 310.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline is sourced from PubChem (CID 83003088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).