3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol

C14H22N2O4 — CID 103993445

IUPAC3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
SMILESCOc1cc(CNC(C)(C)C(C)(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-13(2,14(3,4)17)15-9-10-6-11(16(18)19)8-12(7-10)20-5/h6-8,15,17H,9H2,1-5H3
InChIKeyVHJKQTMYULCPIV-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.24
Rot. Bonds6

About 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol

3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol (PubChem CID 103993445) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
PubChem CID103993445
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
SMILESCOc1cc(CNC(C)(C)C(C)(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-13(2,14(3,4)17)15-9-10-6-11(16(18)19)8-12(7-10)20-5/h6-8,15,17H,9H2,1-5H3
InChIKeyVHJKQTMYULCPIV-UHFFFAOYSA-N
XLogP2.24
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
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

N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 115356370
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
CID 81155058
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol (CID 103993445) is 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol is COc1cc(CNC(C)(C)C(C)(C)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol?
The InChIKey is VHJKQTMYULCPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-13(2,14(3,4)17)15-9-10-6-11(16(18)19)8-12(7-10)20-5/h6-8,15,17H,9H2,1-5H3.
What are the key properties of 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol?
3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 103993445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).