1-nitro-4-propylbenzene;propan-1-amine

C12H20N2O2 — CID 144859121

IUPAC1-nitro-4-propylbenzene;propan-1-amine
SMILESCCCN.CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2.C3H9N/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-3-4/h4-7H,2-3H2,1H3;2-4H2,1H3
InChIKeyKBBWIFVTTUMZBG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.90
Rot. Bonds4

About 1-nitro-4-propylbenzene;propan-1-amine

1-nitro-4-propylbenzene;propan-1-amine (PubChem CID 144859121) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-nitro-4-propylbenzene;propan-1-amine.

Molecular Properties

Compound Name1-nitro-4-propylbenzene;propan-1-amine
PubChem CID144859121
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-nitro-4-propylbenzene;propan-1-amine
SMILESCCCN.CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2.C3H9N/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-3-4/h4-7H,2-3H2,1H3;2-4H2,1H3
InChIKeyKBBWIFVTTUMZBG-UHFFFAOYSA-N
XLogP2.90
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-nitro-4-propylbenzene;propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-nitro-4-propylbenzene
CID 123575523
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine
CID 66228844
4-(4-nitrophenyl)butane-1,2-diamine
CID 13050183
2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 79665482

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-propylbenzene;propan-1-amine?
The IUPAC name of 1-nitro-4-propylbenzene;propan-1-amine (CID 144859121) is 1-nitro-4-propylbenzene;propan-1-amine.
What is the SMILES notation for 1-nitro-4-propylbenzene;propan-1-amine?
The canonical SMILES for 1-nitro-4-propylbenzene;propan-1-amine is CCCN.CCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-propylbenzene;propan-1-amine?
The InChIKey is KBBWIFVTTUMZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C3H9N/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-3-4/h4-7H,2-3H2,1H3;2-4H2,1H3.
What are the key properties of 1-nitro-4-propylbenzene;propan-1-amine?
1-nitro-4-propylbenzene;propan-1-amine has a molecular weight of 224.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-propylbenzene;propan-1-amine is sourced from PubChem (CID 144859121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).