1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol

C13H20N2O4 — CID 114491769

IUPAC1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)COc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C13H20N2O4/c1-9(2)13(3,16)8-19-12-5-4-11(15(17)18)6-10(12)7-14/h4-6,9,16H,7-8,14H2,1-3H3
InChIKeyLDXZSEGRJHQFQQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.84
Rot. Bonds6

About 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol

1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol (PubChem CID 114491769) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
PubChem CID114491769
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)COc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C13H20N2O4/c1-9(2)13(3,16)8-19-12-5-4-11(15(17)18)6-10(12)7-14/h4-6,9,16H,7-8,14H2,1-3H3
InChIKeyLDXZSEGRJHQFQQ-UHFFFAOYSA-N
XLogP1.84
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.84
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-methylbutan-2-ol
CID 114491767
(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
2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
CID 43472580
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
(2-but-3-ynoxy-5-nitrophenyl)methanamine
CID 60889383
[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
CID 174949637
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide
CID 43472575
1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
CID 114496076
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol (CID 114491769) is 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol is CC(C)C(C)(O)COc1ccc([N+](=O)[O-])cc1CN.
What is the InChIKey of 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The InChIKey is LDXZSEGRJHQFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9(2)13(3,16)8-19-12-5-4-11(15(17)18)6-10(12)7-14/h4-6,9,16H,7-8,14H2,1-3H3.
What are the key properties of 1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol?
1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 1.84, 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]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114491769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).