N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline

C13H20N2O4 — CID 63671759

IUPACN-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC(C)COC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-4-7-19-13-8-11(14-10(2)9-18-3)5-6-12(13)15(16)17/h5-6,8,10,14H,4,7,9H2,1-3H3
InChIKeyWSODZOCLGWNOOJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.83
Rot. Bonds8

About N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline

N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline (PubChem CID 63671759) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
PubChem CID63671759
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC NameN-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC(C)COC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-4-7-19-13-8-11(14-10(2)9-18-3)5-6-12(13)15(16)17/h5-6,8,10,14H,4,7,9H2,1-3H3
InChIKeyWSODZOCLGWNOOJ-UHFFFAOYSA-N
XLogP2.83
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.83
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

N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 82864734
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
4-bromo-N-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
CID 63672080
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline?
The IUPAC name of N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline (CID 63671759) is N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline?
The canonical SMILES for N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline is CCCOc1cc(NC(C)COC)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline?
The InChIKey is WSODZOCLGWNOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-7-19-13-8-11(14-10(2)9-18-3)5-6-12(13)15(16)17/h5-6,8,10,14H,4,7,9H2,1-3H3.
What are the key properties of N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline?
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline has a molecular weight of 268.31 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline is sourced from PubChem (CID 63671759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).