1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol

C12H18N2O4 — CID 114491767

IUPAC1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C12H18N2O4/c1-3-12(2,15)8-18-11-5-4-10(14(16)17)6-9(11)7-13/h4-6,15H,3,7-8,13H2,1-2H3
InChIKeyGEIHHJKURBESOK-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.59
Rot. Bonds6

About 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol

1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol (PubChem CID 114491767) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
PubChem CID114491767
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C12H18N2O4/c1-3-12(2,15)8-18-11-5-4-10(14(16)17)6-9(11)7-13/h4-6,15H,3,7-8,13H2,1-2H3
InChIKeyGEIHHJKURBESOK-UHFFFAOYSA-N
XLogP1.59
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.59
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-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491769
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
CID 66046616
[2-(2-chloroprop-2-enoxy)-5-nitrophenyl]methanamine
CID 60889770
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
(2-but-3-ynoxy-5-nitrophenyl)methanamine
CID 60889383
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol?
The IUPAC name of 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol (CID 114491767) is 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol is CCC(C)(O)COc1ccc([N+](=O)[O-])cc1CN.
What is the InChIKey of 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol?
The InChIKey is GEIHHJKURBESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-12(2,15)8-18-11-5-4-10(14(16)17)6-9(11)7-13/h4-6,15H,3,7-8,13H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol?
1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol has a molecular weight of 254.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 114491767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).