2-(aminomethyl)-6-chloro-4-propan-2-ylphenol

C10H14ClNO — CID 12652136

IUPAC2-(aminomethyl)-6-chloro-4-propan-2-ylphenol
SMILESCC(C)c1cc(Cl)c(O)c(CN)c1
InChIInChI=1S/C10H14ClNO/c1-6(2)7-3-8(5-12)10(13)9(11)4-7/h3-4,6,13H,5,12H2,1-2H3
InChIKeyPRJBQIIZXQECRW-UHFFFAOYSA-N
MW199.68 g/mol
LogP2.63
Rot. Bonds2

About 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol

2-(aminomethyl)-6-chloro-4-propan-2-ylphenol (PubChem CID 12652136) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-6-chloro-4-propan-2-ylphenol
PubChem CID12652136
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name2-(aminomethyl)-6-chloro-4-propan-2-ylphenol
SMILESCC(C)c1cc(Cl)c(O)c(CN)c1
InChIInChI=1S/C10H14ClNO/c1-6(2)7-3-8(5-12)10(13)9(11)4-7/h3-4,6,13H,5,12H2,1-2H3
InChIKeyPRJBQIIZXQECRW-UHFFFAOYSA-N
XLogP2.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol?
The IUPAC name of 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol (CID 12652136) is 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol.
What is the SMILES notation for 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol?
The canonical SMILES for 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol is CC(C)c1cc(Cl)c(O)c(CN)c1.
What is the InChIKey of 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol?
The InChIKey is PRJBQIIZXQECRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO/c1-6(2)7-3-8(5-12)10(13)9(11)4-7/h3-4,6,13H,5,12H2,1-2H3.
What are the key properties of 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol?
2-(aminomethyl)-6-chloro-4-propan-2-ylphenol has a molecular weight of 199.68 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-chloro-4-propan-2-ylphenol is sourced from PubChem (CID 12652136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).