[2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane

C13H23N2O3+ — CID 142213140

IUPAC[2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane
SMILESCC.CO[N+](=O)c1cc(OCC(C)C)ccc1N
InChIInChI=1S/C11H17N2O3.C2H6/c1-8(2)7-16-9-4-5-10(12)11(6-9)13(14)15-3;1-2/h4-6,8H,7,12H2,1-3H3;1-2H3/q+1;
InChIKeyZMCXNDNPFWUISW-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.30
Rot. Bonds5

About [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane

[2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane (PubChem CID 142213140) has the molecular formula C13H23N2O3+ and a molecular weight of 255.34 g/mol. Its IUPAC name is [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane.

Molecular Properties

Compound Name[2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane
PubChem CID142213140
Molecular FormulaC13H23N2O3+
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name[2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane
SMILESCC.CO[N+](=O)c1cc(OCC(C)C)ccc1N
InChIInChI=1S/C11H17N2O3.C2H6/c1-8(2)7-16-9-4-5-10(12)11(6-9)13(14)15-3;1-2/h4-6,8H,7,12H2,1-3H3;1-2H3/q+1;
InChIKeyZMCXNDNPFWUISW-UHFFFAOYSA-N
XLogP3.30
TPSA64.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-4-(2-methylpropoxy)aniline
CID 155920753
2-(1-amino-3-methylbutyl)-4-(2-methylpropoxy)aniline
CID 83988070
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
2-(3,3-difluoropyrrolidin-1-yl)-4-(2-methylpropoxy)aniline
CID 139210609
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
4-(2-methylpropoxy)-2-morpholin-4-ylaniline
CID 139208837
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357
N-(2-amino-5-methoxyphenyl)-3-(2-methylpropoxy)benzamide
CID 119421096
ethane;4-(2-methylpropoxy)benzaldehyde
CID 143325995
4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline
CID 142122426
4-[(2R)-2-methoxypropoxy]-2-nitrophenol
CID 170626778
4-ethoxy-2-(2-methylpropylsulfinyl)aniline
CID 81175032

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane?
The IUPAC name of [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane (CID 142213140) is [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane.
What is the SMILES notation for [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane?
The canonical SMILES for [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane is CC.CO[N+](=O)c1cc(OCC(C)C)ccc1N.
What is the InChIKey of [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane?
The InChIKey is ZMCXNDNPFWUISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O3.C2H6/c1-8(2)7-16-9-4-5-10(12)11(6-9)13(14)15-3;1-2/h4-6,8H,7,12H2,1-3H3;1-2H3/q+1;.
What are the key properties of [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane?
[2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane has a molecular weight of 255.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2-methylpropoxy)phenyl]-methoxy-oxoazanium;ethane is sourced from PubChem (CID 142213140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).