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

C14H20N2O3 — CID 63670592

IUPACN-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC(C)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-8-19-14-9-12(6-7-13(14)16(17)18)15-10(2)11-4-5-11/h6-7,9-11,15H,3-5,8H2,1-2H3
InChIKeyDKBVBHGOHACJRW-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.59
Rot. Bonds7

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

N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline (PubChem CID 63670592) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
PubChem CID63670592
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC(C)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-8-19-14-9-12(6-7-13(14)16(17)18)15-10(2)11-4-5-11/h6-7,9-11,15H,3-5,8H2,1-2H3
InChIKeyDKBVBHGOHACJRW-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.59
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-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
CID 63672080
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
N-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetamide
CID 63670428
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline?
The IUPAC name of N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline (CID 63670592) is N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline.
What is the SMILES notation for N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline?
The canonical SMILES for N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline is CCCOc1cc(NC(C)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline?
The InChIKey is DKBVBHGOHACJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-8-19-14-9-12(6-7-13(14)16(17)18)15-10(2)11-4-5-11/h6-7,9-11,15H,3-5,8H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline?
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline has a molecular weight of 264.32 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline is sourced from PubChem (CID 63670592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).