N-(3-methylbutyl)-3-nitro-5-propoxyaniline

C14H22N2O3 — CID 80723536

IUPACN-(3-methylbutyl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-4-7-19-14-9-12(15-6-5-11(2)3)8-13(10-14)16(17)18/h8-11,15H,4-7H2,1-3H3
InChIKeyRPIWTMPHEAXQIG-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.84
Rot. Bonds8

About N-(3-methylbutyl)-3-nitro-5-propoxyaniline

N-(3-methylbutyl)-3-nitro-5-propoxyaniline (PubChem CID 80723536) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-nitro-5-propoxyaniline
PubChem CID80723536
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-(3-methylbutyl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-4-7-19-14-9-12(15-6-5-11(2)3)8-13(10-14)16(17)18/h8-11,15H,4-7H2,1-3H3
InChIKeyRPIWTMPHEAXQIG-UHFFFAOYSA-N
XLogP3.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.84
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

2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
3-but-3-enoxy-5-nitro-N-propylaniline
CID 80860870
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-nitro-5-propoxyaniline?
The IUPAC name of N-(3-methylbutyl)-3-nitro-5-propoxyaniline (CID 80723536) is N-(3-methylbutyl)-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-(3-methylbutyl)-3-nitro-5-propoxyaniline?
The canonical SMILES for N-(3-methylbutyl)-3-nitro-5-propoxyaniline is CCCOc1cc(NCCC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methylbutyl)-3-nitro-5-propoxyaniline?
The InChIKey is RPIWTMPHEAXQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-7-19-14-9-12(15-6-5-11(2)3)8-13(10-14)16(17)18/h8-11,15H,4-7H2,1-3H3.
What are the key properties of N-(3-methylbutyl)-3-nitro-5-propoxyaniline?
N-(3-methylbutyl)-3-nitro-5-propoxyaniline has a molecular weight of 266.34 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80723536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).