4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline

C15H17N3O3 — CID 63671088

IUPAC4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
SMILESCCCOc1cc(NCc2ccncc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-2-9-21-15-10-13(3-4-14(15)18(19)20)17-11-12-5-7-16-8-6-12/h3-8,10,17H,2,9,11H2,1H3
InChIKeyAWTNMSNZNHSGQH-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.39
Rot. Bonds7

About 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline

4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline (PubChem CID 63671088) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
PubChem CID63671088
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
SMILESCCCOc1cc(NCc2ccncc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-2-9-21-15-10-13(3-4-14(15)18(19)20)17-11-12-5-7-16-8-6-12/h3-8,10,17H,2,9,11H2,1H3
InChIKeyAWTNMSNZNHSGQH-UHFFFAOYSA-N
XLogP3.39
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.39
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-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
CID 63671918
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
CID 106171225
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline (CID 63671088) is 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline is CCCOc1cc(NCc2ccncc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is AWTNMSNZNHSGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-9-21-15-10-13(3-4-14(15)18(19)20)17-11-12-5-7-16-8-6-12/h3-8,10,17H,2,9,11H2,1H3.
What are the key properties of 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline?
4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 287.32 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 63671088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).