3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile

C13H17N3O3 — CID 54992822

IUPAC3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
SMILESCCN(CCC#N)Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H17N3O3/c1-3-15(8-4-7-14)10-11-9-12(16(17)18)5-6-13(11)19-2/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyONMAWESGJIGAKF-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.34
Rot. Bonds7

About 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile

3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile (PubChem CID 54992822) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
PubChem CID54992822
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
SMILESCCN(CCC#N)Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H17N3O3/c1-3-15(8-4-7-14)10-11-9-12(16(17)18)5-6-13(11)19-2/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyONMAWESGJIGAKF-UHFFFAOYSA-N
XLogP2.34
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
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

3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
N,N-diethyl-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 134044889
3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile
CID 54988248
3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035133
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
CID 55243812
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile (CID 54992822) is 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile is CCN(CCC#N)Cc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile?
The InChIKey is ONMAWESGJIGAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-15(8-4-7-14)10-11-9-12(16(17)18)5-6-13(11)19-2/h5-6,9H,3-4,8,10H2,1-2H3.
What are the key properties of 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile?
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile has a molecular weight of 263.30 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile is sourced from PubChem (CID 54992822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).