1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine

C11H17N3O3 — CID 106749193

IUPAC1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
SMILESCCOCC(C)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N3O3/c1-3-17-7-8(2)13-9-4-5-11(14(15)16)10(12)6-9/h4-6,8,13H,3,7,12H2,1-2H3
InChIKeyBRJHHQIPUWMWDZ-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.01
Rot. Bonds6

About 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine

1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine (PubChem CID 106749193) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
PubChem CID106749193
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
SMILESCCOCC(C)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N3O3/c1-3-17-7-8(2)13-9-4-5-11(14(15)16)10(12)6-9/h4-6,8,13H,3,7,12H2,1-2H3
InChIKeyBRJHHQIPUWMWDZ-UHFFFAOYSA-N
XLogP2.01
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 82864734
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
N-(1-ethoxypropan-2-yl)-6-methyl-5-nitropyridin-2-amine
CID 80712316
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80813774
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine (CID 106749193) is 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine is CCOCC(C)Nc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine?
The InChIKey is BRJHHQIPUWMWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-17-7-8(2)13-9-4-5-11(14(15)16)10(12)6-9/h4-6,8,13H,3,7,12H2,1-2H3.
What are the key properties of 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine?
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine has a molecular weight of 239.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).