5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile

C13H17N3O3 — CID 119124851

IUPAC5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
SMILESCOc1ccc(CNCCCCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-19-13-6-5-11(9-12(13)16(17)18)10-15-8-4-2-3-7-14/h5-6,9,15H,2-4,8,10H2,1H3
InChIKeyHWVUONIZKXQEBF-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.39
Rot. Bonds8

About 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile

5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile (PubChem CID 119124851) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
PubChem CID119124851
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
SMILESCOc1ccc(CNCCCCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-19-13-6-5-11(9-12(13)16(17)18)10-15-8-4-2-3-7-14/h5-6,9,15H,2-4,8,10H2,1H3
InChIKeyHWVUONIZKXQEBF-UHFFFAOYSA-N
XLogP2.39
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile
CID 115231672
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62843985
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
N-[2-[(4-methoxy-3-nitrophenyl)methylamino]ethyl]-4-methylbenzenesulfonamide
CID 119124839
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
1-(4-methoxy-3-nitrophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 119124814

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile?
The IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile (CID 119124851) is 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile.
What is the SMILES notation for 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile?
The canonical SMILES for 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile is COc1ccc(CNCCCCC#N)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile?
The InChIKey is HWVUONIZKXQEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-13-6-5-11(9-12(13)16(17)18)10-15-8-4-2-3-7-14/h5-6,9,15H,2-4,8,10H2,1H3.
What are the key properties of 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile?
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile has a molecular weight of 263.30 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile is sourced from PubChem (CID 119124851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).