3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile

C14H20N4O2 — CID 104717773

IUPAC3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
SMILESCC(C)C(CN(C)C)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2/c1-10(2)13(9-17(3)4)16-12-7-5-6-11(8-15)14(12)18(19)20/h5-7,10,13,16H,9H2,1-4H3
InChIKeyNGVRHQNRVCNMND-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.46
Rot. Bonds6

About 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile

3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile (PubChem CID 104717773) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
PubChem CID104717773
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
SMILESCC(C)C(CN(C)C)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2/c1-10(2)13(9-17(3)4)16-12-7-5-6-11(8-15)14(12)18(19)20/h5-7,10,13,16H,9H2,1-4H3
InChIKeyNGVRHQNRVCNMND-UHFFFAOYSA-N
XLogP2.46
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.46
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

3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 104717935
3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
CID 80800289
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
2-nitro-3-(pent-4-en-2-ylamino)benzonitrile
CID 113466659
3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
CID 104717947
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
2-nitro-3-(1-phenylpropylamino)benzonitrile
CID 104717837
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
CID 62508623

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile?
The IUPAC name of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile (CID 104717773) is 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile is CC(C)C(CN(C)C)Nc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile?
The InChIKey is NGVRHQNRVCNMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-10(2)13(9-17(3)4)16-12-7-5-6-11(8-15)14(12)18(19)20/h5-7,10,13,16H,9H2,1-4H3.
What are the key properties of 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile?
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 104717773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).