1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine

C11H15N3O2 — CID 106748983

IUPAC1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
SMILESCC(Nc1ccc([N+](=O)[O-])c(N)c1)C1CC1
InChIInChI=1S/C11H15N3O2/c1-7(8-2-3-8)13-9-4-5-11(14(15)16)10(12)6-9/h4-8,13H,2-3,12H2,1H3
InChIKeyZMUOKPGTEVJFRV-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.39
Rot. Bonds4

About 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine

1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106748983) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
PubChem CID106748983
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
SMILESCC(Nc1ccc([N+](=O)[O-])c(N)c1)C1CC1
InChIInChI=1S/C11H15N3O2/c1-7(8-2-3-8)13-9-4-5-11(14(15)16)10(12)6-9/h4-8,13H,2-3,12H2,1H3
InChIKeyZMUOKPGTEVJFRV-UHFFFAOYSA-N
XLogP2.39
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine
CID 106749961
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
CID 79767906
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine
CID 114115072
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
1-[2-amino-4-(1-cyclopentylethylamino)phenyl]ethanone
CID 104528885

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine (CID 106748983) is 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine is CC(Nc1ccc([N+](=O)[O-])c(N)c1)C1CC1.
What is the InChIKey of 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is ZMUOKPGTEVJFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7(8-2-3-8)13-9-4-5-11(14(15)16)10(12)6-9/h4-8,13H,2-3,12H2,1H3.
What are the key properties of 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine?
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 221.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106748983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).