4-nitro-N-pentyl-3-propoxyaniline

C14H22N2O3 — CID 63669901

IUPAC4-nitro-N-pentyl-3-propoxyaniline
SMILESCCCCCNc1ccc([N+](=O)[O-])c(OCCC)c1
InChIInChI=1S/C14H22N2O3/c1-3-5-6-9-15-12-7-8-13(16(17)18)14(11-12)19-10-4-2/h7-8,11,15H,3-6,9-10H2,1-2H3
InChIKeyZNFDEBUSHRIXCP-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.99
Rot. Bonds9

About 4-nitro-N-pentyl-3-propoxyaniline

4-nitro-N-pentyl-3-propoxyaniline (PubChem CID 63669901) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-nitro-N-pentyl-3-propoxyaniline.

Molecular Properties

Compound Name4-nitro-N-pentyl-3-propoxyaniline
PubChem CID63669901
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name4-nitro-N-pentyl-3-propoxyaniline
SMILESCCCCCNc1ccc([N+](=O)[O-])c(OCCC)c1
InChIInChI=1S/C14H22N2O3/c1-3-5-6-9-15-12-7-8-13(16(17)18)14(11-12)19-10-4-2/h7-8,11,15H,3-6,9-10H2,1-2H3
InChIKeyZNFDEBUSHRIXCP-UHFFFAOYSA-N
XLogP3.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
3-methyl-4-nitro-N-octylaniline
CID 55191806
4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
CID 63671088
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
CID 63671918
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
N-butyl-3,4-dipropoxyaniline
CID 83961551

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-pentyl-3-propoxyaniline?
The IUPAC name of 4-nitro-N-pentyl-3-propoxyaniline (CID 63669901) is 4-nitro-N-pentyl-3-propoxyaniline.
What is the SMILES notation for 4-nitro-N-pentyl-3-propoxyaniline?
The canonical SMILES for 4-nitro-N-pentyl-3-propoxyaniline is CCCCCNc1ccc([N+](=O)[O-])c(OCCC)c1.
What is the InChIKey of 4-nitro-N-pentyl-3-propoxyaniline?
The InChIKey is ZNFDEBUSHRIXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-5-6-9-15-12-7-8-13(16(17)18)14(11-12)19-10-4-2/h7-8,11,15H,3-6,9-10H2,1-2H3.
What are the key properties of 4-nitro-N-pentyl-3-propoxyaniline?
4-nitro-N-pentyl-3-propoxyaniline has a molecular weight of 266.34 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-pentyl-3-propoxyaniline is sourced from PubChem (CID 63669901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).