N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline

C13H18N2O3 — CID 113485591

IUPACN-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC2(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-8-18-12-9-10(14-13(2)6-7-13)4-5-11(12)15(16)17/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyILEDXLRLICQMKT-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.35
Rot. Bonds6

About N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline

N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline (PubChem CID 113485591) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
PubChem CID113485591
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC2(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-8-18-12-9-10(14-13(2)6-7-13)4-5-11(12)15(16)17/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyILEDXLRLICQMKT-UHFFFAOYSA-N
XLogP3.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 63887824
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
3-iodo-N-(1-methylcyclopropyl)-4-nitroaniline
CID 106493352
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline?
The IUPAC name of N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline (CID 113485591) is N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline.
What is the SMILES notation for N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline?
The canonical SMILES for N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline is CCCOc1cc(NC2(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline?
The InChIKey is ILEDXLRLICQMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8-18-12-9-10(14-13(2)6-7-13)4-5-11(12)15(16)17/h4-5,9,14H,3,6-8H2,1-2H3.
What are the key properties of N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline?
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline has a molecular weight of 250.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline is sourced from PubChem (CID 113485591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).