3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol

C13H22N2O3 — CID 83002120

IUPAC3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol
SMILESCC(C)Oc1cc(NCC(C)(O)CO)ccc1N
InChIInChI=1S/C13H22N2O3/c1-9(2)18-12-6-10(4-5-11(12)14)15-7-13(3,17)8-16/h4-6,9,15-17H,7-8,14H2,1-3H3
InChIKeyCFEMTJNZKSNQKW-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.21
Rot. Bonds6

About 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol

3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol (PubChem CID 83002120) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol
PubChem CID83002120
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol
SMILESCC(C)Oc1cc(NCC(C)(O)CO)ccc1N
InChIInChI=1S/C13H22N2O3/c1-9(2)18-12-6-10(4-5-11(12)14)15-7-13(3,17)8-16/h4-6,9,15-17H,7-8,14H2,1-3H3
InChIKeyCFEMTJNZKSNQKW-UHFFFAOYSA-N
XLogP1.21
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-methoxy-2-methylpropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 113449895
3-(3,4-diaminoanilino)-2-methylpropane-1,2-diol
CID 106750959
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
3-(4-amino-3-propan-2-yloxyanilino)-3-methylpentan-1-ol
CID 106167028
4-N-(2-methoxypropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 102694533
2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 83002196
1-(4-amino-3-propan-2-yloxyanilino)-4-methylpentan-2-ol
CID 107151111
4-N-[(2-methylphenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002662
4-N-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 106007357
4-(2,2-dimethylhydrazinyl)-2-propan-2-yloxyaniline
CID 83012844
4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002044
1-(4-amino-3-ethoxyanilino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141886

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol?
The IUPAC name of 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol (CID 83002120) is 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol?
The canonical SMILES for 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol is CC(C)Oc1cc(NCC(C)(O)CO)ccc1N.
What is the InChIKey of 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol?
The InChIKey is CFEMTJNZKSNQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)18-12-6-10(4-5-11(12)14)15-7-13(3,17)8-16/h4-6,9,15-17H,7-8,14H2,1-3H3.
What are the key properties of 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol?
3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol has a molecular weight of 254.33 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol is sourced from PubChem (CID 83002120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).