2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile

C14H19N3O3 — CID 115501698

IUPAC2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
SMILESCCCNC(COC)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H19N3O3/c1-3-6-16-13(10-20-2)7-11-4-5-14(17(18)19)8-12(11)9-15/h4-5,8,13,16H,3,6-7,10H2,1-2H3
InChIKeyXUULQAXMXKTTPO-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.02
Rot. Bonds8

About 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile

2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile (PubChem CID 115501698) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
PubChem CID115501698
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
SMILESCCCNC(COC)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H19N3O3/c1-3-6-16-13(10-20-2)7-11-4-5-14(17(18)19)8-12(11)9-15/h4-5,8,13,16H,3,6-7,10H2,1-2H3
InChIKeyXUULQAXMXKTTPO-UHFFFAOYSA-N
XLogP2.02
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
CID 115501697
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
CID 115501754
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
1-methoxy-3-(3-methyl-5-nitro-2-pyridinyl)-N-propylpropan-2-amine
CID 55163945
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581
2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
CID 115501747
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842
CID 176958927
CID 176958927
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile (CID 115501698) is 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile is CCCNC(COC)Cc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile?
The InChIKey is XUULQAXMXKTTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-6-16-13(10-20-2)7-11-4-5-14(17(18)19)8-12(11)9-15/h4-5,8,13,16H,3,6-7,10H2,1-2H3.
What are the key properties of 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile?
2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile has a molecular weight of 277.32 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile is sourced from PubChem (CID 115501698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).