1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol

C13H20N2O4 — CID 81154709

IUPAC1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-4-13(2,16)9-14-8-10-5-11(15(17)18)7-12(6-10)19-3/h5-7,14,16H,4,8-9H2,1-3H3
InChIKeySRQCHHBFLISNTL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.85
Rot. Bonds7

About 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol

1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol (PubChem CID 81154709) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
PubChem CID81154709
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-4-13(2,16)9-14-8-10-5-11(15(17)18)7-12(6-10)19-3/h5-7,14,16H,4,8-9H2,1-3H3
InChIKeySRQCHHBFLISNTL-UHFFFAOYSA-N
XLogP1.85
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.85
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

1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103993445
N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 115356370
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
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]-1-pyridin-4-ylmethanamine
CID 81149981
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106253897
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
1-[(6-methoxynaphthalen-2-yl)methylamino]-2-methylbutan-2-ol
CID 63679069

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol?
The IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol (CID 81154709) is 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol?
The canonical SMILES for 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol is CCC(C)(O)CNCc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol?
The InChIKey is SRQCHHBFLISNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-13(2,16)9-14-8-10-5-11(15(17)18)7-12(6-10)19-3/h5-7,14,16H,4,8-9H2,1-3H3.
What are the key properties of 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol?
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol is sourced from PubChem (CID 81154709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).