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

C13H20N2O4 — CID 111469020

IUPAC3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNC(C)(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-13(2,6-7-16)14-9-10-4-5-12(19-3)11(8-10)15(17)18/h4-5,8,14,16H,6-7,9H2,1-3H3
InChIKeyISSUYUURUIDUNO-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.85
Rot. Bonds7

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

3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 111469020) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID111469020
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNC(C)(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-13(2,6-7-16)14-9-10-4-5-12(19-3)11(8-10)15(17)18/h4-5,8,14,16H,6-7,9H2,1-3H3
InChIKeyISSUYUURUIDUNO-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

2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 111432912
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
2-cyclopropyl-N-[(4-methoxy-3-nitrophenyl)methyl]propan-2-amine
CID 103700101
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol (CID 111469020) is 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol is COc1ccc(CNC(C)(C)CCO)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is ISSUYUURUIDUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,6-7-16)14-9-10-4-5-12(19-3)11(8-10)15(17)18/h4-5,8,14,16H,6-7,9H2,1-3H3.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol?
3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-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 3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 111469020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).