3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea

C11H17N5O3 — CID 106749520

IUPAC3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N5O3/c1-15(2)11(17)14-6-5-13-8-3-4-10(16(18)19)9(12)7-8/h3-4,7,13H,5-6,12H2,1-2H3,(H,14,17)
InChIKeyYQCRGADQNZNHMA-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.86
Rot. Bonds5

About 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea

3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea (PubChem CID 106749520) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
PubChem CID106749520
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N5O3/c1-15(2)11(17)14-6-5-13-8-3-4-10(16(18)19)9(12)7-8/h3-4,7,13H,5-6,12H2,1-2H3,(H,14,17)
InChIKeyYQCRGADQNZNHMA-UHFFFAOYSA-N
XLogP0.86
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
4-(3-amino-4-nitroanilino)butanoate
CID 5276888
3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83112560
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea
CID 83113239
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
3-[2-[(6-amino-3-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83116884
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
3-(3-amino-4-nitroanilino)-2-hydroxypropanamide
CID 106174439

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea (CID 106749520) is 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea?
The InChIKey is YQCRGADQNZNHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-15(2)11(17)14-6-5-13-8-3-4-10(16(18)19)9(12)7-8/h3-4,7,13H,5-6,12H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea?
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea has a molecular weight of 267.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 106749520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).