1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine

C11H17N3O2 — CID 145250251

IUPAC1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
SMILESCC(C)(C)CNc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-11(2,3)7-13-9-5-4-8(12)6-10(9)14(15)16/h4-6,13H,7,12H2,1-3H3
InChIKeyTXTOMWNXYDCYKC-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.63
Rot. Bonds3

About 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine

1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine (PubChem CID 145250251) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
PubChem CID145250251
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
SMILESCC(C)(C)CNc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-11(2,3)7-13-9-5-4-8(12)6-10(9)14(15)16/h4-6,13H,7,12H2,1-3H3
InChIKeyTXTOMWNXYDCYKC-UHFFFAOYSA-N
XLogP2.63
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
CID 69272436
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
CID 82299917
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine (CID 145250251) is 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine is CC(C)(C)CNc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine?
The InChIKey is TXTOMWNXYDCYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(2,3)7-13-9-5-4-8(12)6-10(9)14(15)16/h4-6,13H,7,12H2,1-3H3.
What are the key properties of 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine?
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine has a molecular weight of 223.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 145250251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).