5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile

C14H19N3O3 — CID 115500613

IUPAC5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
SMILESCCC(CC)N(CCO)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H19N3O3/c1-3-12(4-2)16(7-8-18)13-5-6-14(17(19)20)11(9-13)10-15/h5-6,9,12,18H,3-4,7-8H2,1-2H3
InChIKeyHGNDDLHSLKVNBX-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.45
Rot. Bonds7

About 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile

5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile (PubChem CID 115500613) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
PubChem CID115500613
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
SMILESCCC(CC)N(CCO)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H19N3O3/c1-3-12(4-2)16(7-8-18)13-5-6-14(17(19)20)11(9-13)10-15/h5-6,9,12,18H,3-4,7-8H2,1-2H3
InChIKeyHGNDDLHSLKVNBX-UHFFFAOYSA-N
XLogP2.45
TPSA90.40 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 ≤ 52.45
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-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol
CID 106751588
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
CID 82770063
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
5-(N-ethyl-3-hydroxyanilino)-2-nitrobenzonitrile
CID 107735262
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
CID 63077643
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile (CID 115500613) is 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile is CCC(CC)N(CCO)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile?
The InChIKey is HGNDDLHSLKVNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-12(4-2)16(7-8-18)13-5-6-14(17(19)20)11(9-13)10-15/h5-6,9,12,18H,3-4,7-8H2,1-2H3.
What are the key properties of 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile?
5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile has a molecular weight of 277.32 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).