2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile

C14H19N3O3 — CID 62116059

IUPAC2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(CNC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-4-12(8-15)20-14-7-11(9-16-10(2)3)5-6-13(14)17(18)19/h5-7,10,12,16H,4,9H2,1-3H3
InChIKeyHIGLSCHFRISKON-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.77
Rot. Bonds7

About 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile

2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile (PubChem CID 62116059) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
PubChem CID62116059
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(CNC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-4-12(8-15)20-14-7-11(9-16-10(2)3)5-6-13(14)17(18)19/h5-7,10,12,16H,4,9H2,1-3H3
InChIKeyHIGLSCHFRISKON-UHFFFAOYSA-N
XLogP2.77
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.77
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-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
CID 63058860
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 62116058
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 79353177
N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 63557345
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile (CID 62116059) is 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile is CCC(C#N)Oc1cc(CNC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile?
The InChIKey is HIGLSCHFRISKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-12(8-15)20-14-7-11(9-16-10(2)3)5-6-13(14)17(18)19/h5-7,10,12,16H,4,9H2,1-3H3.
What are the key properties of 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile?
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile has a molecular weight of 277.32 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 62116059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).