2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol

C12H16N2O5 — CID 65337759

IUPAC2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C(C)(C)O
InChIInChI=1S/C12H16N2O5/c1-7(12(2,3)15)13-8-4-10-11(19-6-18-10)5-9(8)14(16)17/h4-5,7,13,15H,6H2,1-3H3
InChIKeyDIOKYJOGCOPQLX-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.89
Rot. Bonds4

About 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol

2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol (PubChem CID 65337759) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
PubChem CID65337759
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C(C)(C)O
InChIInChI=1S/C12H16N2O5/c1-7(12(2,3)15)13-8-4-10-11(19-6-18-10)5-9(8)14(16)17/h4-5,7,13,15H,6H2,1-3H3
InChIKeyDIOKYJOGCOPQLX-UHFFFAOYSA-N
XLogP1.89
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
CID 43233000
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43781654
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710
2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 65225135
5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
CID 82850116
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
CID 104828628

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol?
The IUPAC name of 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol (CID 65337759) is 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol.
What is the SMILES notation for 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol?
The canonical SMILES for 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol is CC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C(C)(C)O.
What is the InChIKey of 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol?
The InChIKey is DIOKYJOGCOPQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-7(12(2,3)15)13-8-4-10-11(19-6-18-10)5-9(8)14(16)17/h4-5,7,13,15H,6H2,1-3H3.
What are the key properties of 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol?
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol has a molecular weight of 268.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol is sourced from PubChem (CID 65337759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).