2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol

C13H20N2O4 — CID 79249779

IUPAC2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNC(CO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-9(2)11(8-16)14-7-10-4-5-13(19-3)12(6-10)15(17)18/h4-6,9,11,14,16H,7-8H2,1-3H3
InChIKeyUECFRJMDVXHLJO-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.71
Rot. Bonds7

About 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol

2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 79249779) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID79249779
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNC(CO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-9(2)11(8-16)14-7-10-4-5-13(19-3)12(6-10)15(17)18/h4-6,9,11,14,16H,7-8H2,1-3H3
InChIKeyUECFRJMDVXHLJO-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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

3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254471
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 111469020
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 61462693

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol (CID 79249779) is 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol is COc1ccc(CNC(CO)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is UECFRJMDVXHLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9(2)11(8-16)14-7-10-4-5-13(19-3)12(6-10)15(17)18/h4-6,9,11,14,16H,7-8H2,1-3H3.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol?
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 268.31 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79249779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).