N-cyclobutyl-3-nitro-5-propoxyaniline

C13H18N2O3 — CID 80724511

IUPACN-cyclobutyl-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NC2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-2-6-18-13-8-11(14-10-4-3-5-10)7-12(9-13)15(16)17/h7-10,14H,2-6H2,1H3
InChIKeyPBAOLFFQZUWTHI-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.35
Rot. Bonds6

About N-cyclobutyl-3-nitro-5-propoxyaniline

N-cyclobutyl-3-nitro-5-propoxyaniline (PubChem CID 80724511) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-cyclobutyl-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-cyclobutyl-3-nitro-5-propoxyaniline
PubChem CID80724511
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-cyclobutyl-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NC2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-2-6-18-13-8-11(14-10-4-3-5-10)7-12(9-13)15(16)17/h7-10,14H,2-6H2,1H3
InChIKeyPBAOLFFQZUWTHI-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

N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060
2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
CID 114695450
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
CID 80724323
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
3-(3-methoxy-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 80743015

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-3-nitro-5-propoxyaniline?
The IUPAC name of N-cyclobutyl-3-nitro-5-propoxyaniline (CID 80724511) is N-cyclobutyl-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-cyclobutyl-3-nitro-5-propoxyaniline?
The canonical SMILES for N-cyclobutyl-3-nitro-5-propoxyaniline is CCCOc1cc(NC2CCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-cyclobutyl-3-nitro-5-propoxyaniline?
The InChIKey is PBAOLFFQZUWTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-6-18-13-8-11(14-10-4-3-5-10)7-12(9-13)15(16)17/h7-10,14H,2-6H2,1H3.
What are the key properties of N-cyclobutyl-3-nitro-5-propoxyaniline?
N-cyclobutyl-3-nitro-5-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-cyclobutyl-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80724511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).