2-(4-amino-3-methylanilino)-3-methylbutan-1-ol

C12H20N2O — CID 23104293

IUPAC2-(4-amino-3-methylanilino)-3-methylbutan-1-ol
SMILESCc1cc(NC(CO)C(C)C)ccc1N
InChIInChI=1S/C12H20N2O/c1-8(2)12(7-15)14-10-4-5-11(13)9(3)6-10/h4-6,8,12,14-15H,7,13H2,1-3H3
InChIKeyGMKRWUQXUFNCFU-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.01
Rot. Bonds4

About 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol

2-(4-amino-3-methylanilino)-3-methylbutan-1-ol (PubChem CID 23104293) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(4-amino-3-methylanilino)-3-methylbutan-1-ol
PubChem CID23104293
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name2-(4-amino-3-methylanilino)-3-methylbutan-1-ol
SMILESCc1cc(NC(CO)C(C)C)ccc1N
InChIInChI=1S/C12H20N2O/c1-8(2)12(7-15)14-10-4-5-11(13)9(3)6-10/h4-6,8,12,14-15H,7,13H2,1-3H3
InChIKeyGMKRWUQXUFNCFU-UHFFFAOYSA-N
XLogP2.01
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol?
The IUPAC name of 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol (CID 23104293) is 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol?
The canonical SMILES for 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol is Cc1cc(NC(CO)C(C)C)ccc1N.
What is the InChIKey of 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol?
The InChIKey is GMKRWUQXUFNCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-8(2)12(7-15)14-10-4-5-11(13)9(3)6-10/h4-6,8,12,14-15H,7,13H2,1-3H3.
What are the key properties of 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol?
2-(4-amino-3-methylanilino)-3-methylbutan-1-ol has a molecular weight of 208.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 23104293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).