3-[1-(3-nitrophenyl)ethylamino]propanenitrile

C11H13N3O2 — CID 43183235

IUPAC3-[1-(3-nitrophenyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O2/c1-9(13-7-3-6-12)10-4-2-5-11(8-10)14(15)16/h2,4-5,8-9,13H,3,7H2,1H3
InChIKeyJLGBDSZWFAHTMH-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.16
Rot. Bonds5

About 3-[1-(3-nitrophenyl)ethylamino]propanenitrile

3-[1-(3-nitrophenyl)ethylamino]propanenitrile (PubChem CID 43183235) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[1-(3-nitrophenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(3-nitrophenyl)ethylamino]propanenitrile
PubChem CID43183235
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[1-(3-nitrophenyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O2/c1-9(13-7-3-6-12)10-4-2-5-11(8-10)14(15)16/h2,4-5,8-9,13H,3,7H2,1H3
InChIKeyJLGBDSZWFAHTMH-UHFFFAOYSA-N
XLogP2.16
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526
3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115668079

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-nitrophenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(3-nitrophenyl)ethylamino]propanenitrile (CID 43183235) is 3-[1-(3-nitrophenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(3-nitrophenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(3-nitrophenyl)ethylamino]propanenitrile is CC(NCCC#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(3-nitrophenyl)ethylamino]propanenitrile?
The InChIKey is JLGBDSZWFAHTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-9(13-7-3-6-12)10-4-2-5-11(8-10)14(15)16/h2,4-5,8-9,13H,3,7H2,1H3.
What are the key properties of 3-[1-(3-nitrophenyl)ethylamino]propanenitrile?
3-[1-(3-nitrophenyl)ethylamino]propanenitrile has a molecular weight of 219.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-nitrophenyl)ethylamino]propanenitrile is sourced from PubChem (CID 43183235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).