1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol

C12H20N2O2 — CID 163709207

IUPAC1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol
SMILESCOC(C(C)C)C(O)c1ccc(N)cc1N
InChIInChI=1S/C12H20N2O2/c1-7(2)12(16-3)11(15)9-5-4-8(13)6-10(9)14/h4-7,11-12,15H,13-14H2,1-3H3
InChIKeyKHSRHQBXWNBGRQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.56
Rot. Bonds4

About 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol

1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol (PubChem CID 163709207) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol
PubChem CID163709207
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol
SMILESCOC(C(C)C)C(O)c1ccc(N)cc1N
InChIInChI=1S/C12H20N2O2/c1-7(2)12(16-3)11(15)9-5-4-8(13)6-10(9)14/h4-7,11-12,15H,13-14H2,1-3H3
InChIKeyKHSRHQBXWNBGRQ-UHFFFAOYSA-N
XLogP1.56
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methoxyethyl)benzene-1,3-diamine
CID 70601773
1-(2,4-dimethylphenyl)-2-methoxy-3-methylbutan-1-ol
CID 116711931
2-methoxy-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-ol
CID 116711995
1-(2,5-difluorophenyl)-2-methoxy-3-methylbutan-1-ol
CID 116711989
3-amino-4-(1-hydroxy-2-methylpropyl)phenol
CID 105439440
1-(5-fluoro-2-methoxyphenyl)-2-methoxy-3-methylbutan-1-ol
CID 116711840
1-(2,5-diaminophenyl)propane-1,2-diol
CID 142719749
2-methoxy-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-ol
CID 116711939
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;4-propan-2-ylbenzene-1,3-diamine
CID 70518337
1-amino-1-(4-amino-2-methoxyphenyl)propan-2-ol
CID 130000790
4-[(E)-pent-3-en-2-yl]benzene-1,3-diamine
CID 13441752
bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride
CID 68566061

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol?
The IUPAC name of 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol (CID 163709207) is 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol?
The canonical SMILES for 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol is COC(C(C)C)C(O)c1ccc(N)cc1N.
What is the InChIKey of 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol?
The InChIKey is KHSRHQBXWNBGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-7(2)12(16-3)11(15)9-5-4-8(13)6-10(9)14/h4-7,11-12,15H,13-14H2,1-3H3.
What are the key properties of 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol?
1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol has a molecular weight of 224.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diaminophenyl)-2-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 163709207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).