1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine

C13H22N4O2 — CID 62508623

IUPAC1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H22N4O2/c1-9(2)13(8-16(3)4)15-12-6-5-10(17(18)19)7-11(12)14/h5-7,9,13,15H,8,14H2,1-4H3
InChIKeyYYAWUPZBIHAEMM-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.18
Rot. Bonds6

About 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine

1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine (PubChem CID 62508623) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
PubChem CID62508623
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H22N4O2/c1-9(2)13(8-16(3)4)15-12-6-5-10(17(18)19)7-11(12)14/h5-7,9,13,15H,8,14H2,1-4H3
InChIKeyYYAWUPZBIHAEMM-UHFFFAOYSA-N
XLogP2.18
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol
CID 106348145
3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
CID 80800289
3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
CID 54953458
2-(2-amino-4-nitroanilino)-N-ethyl-N-methylpropanamide
CID 103106754
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
CID 61478142
1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79882021
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
2-(2-amino-4-nitroanilino)-N-ethylpropanamide
CID 62508456
1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine
CID 55080504
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine (CID 62508623) is 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine is CC(C)C(CN(C)C)Nc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine?
The InChIKey is YYAWUPZBIHAEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)13(8-16(3)4)15-12-6-5-10(17(18)19)7-11(12)14/h5-7,9,13,15H,8,14H2,1-4H3.
What are the key properties of 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine?
1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine has a molecular weight of 266.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62508623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).