2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline

C22H34N2O — CID 159897001

IUPAC2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline
SMILESCC(C)(C)Cc1ccc(N)cc1.CC(C)(C)Cc1ccc(O)c(N)c1
InChIInChI=1S/C11H17NO.C11H17N/c1-11(2,3)7-8-4-5-10(13)9(12)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-6,13H,7,12H2,1-3H3;4-7H,8,12H2,1-3H3
InChIKeyNVLWJGULPUZBRT-UHFFFAOYSA-N
MW342.53 g/mol
LogP5.42
Rot. Bonds2

About 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline

2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline (PubChem CID 159897001) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline.

Molecular Properties

Compound Name2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline
PubChem CID159897001
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline
SMILESCC(C)(C)Cc1ccc(N)cc1.CC(C)(C)Cc1ccc(O)c(N)c1
InChIInChI=1S/C11H17NO.C11H17N/c1-11(2,3)7-8-4-5-10(13)9(12)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-6,13H,7,12H2,1-3H3;4-7H,8,12H2,1-3H3
InChIKeyNVLWJGULPUZBRT-UHFFFAOYSA-N
XLogP5.42
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline?
The IUPAC name of 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline (CID 159897001) is 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline.
What is the SMILES notation for 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline?
The canonical SMILES for 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline is CC(C)(C)Cc1ccc(N)cc1.CC(C)(C)Cc1ccc(O)c(N)c1.
What is the InChIKey of 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline?
The InChIKey is NVLWJGULPUZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C11H17N/c1-11(2,3)7-8-4-5-10(13)9(12)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-6,13H,7,12H2,1-3H3;4-7H,8,12H2,1-3H3.
What are the key properties of 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline?
2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline has a molecular weight of 342.53 g/mol, XLogP of 5.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)aniline is sourced from PubChem (CID 159897001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).