2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol

C14H20ClNO — CID 117387590

IUPAC2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol
SMILESCc1c(Cl)cc(C(C)C)c(O)c1C1(N)CCC1
InChIInChI=1S/C14H20ClNO/c1-8(2)10-7-11(15)9(3)12(13(10)17)14(16)5-4-6-14/h7-8,17H,4-6,16H2,1-3H3
InChIKeyXFYKQYTZEQKZBY-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.82
Rot. Bonds2

About 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol

2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol (PubChem CID 117387590) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol
PubChem CID117387590
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol
SMILESCc1c(Cl)cc(C(C)C)c(O)c1C1(N)CCC1
InChIInChI=1S/C14H20ClNO/c1-8(2)10-7-11(15)9(3)12(13(10)17)14(16)5-4-6-14/h7-8,17H,4-6,16H2,1-3H3
InChIKeyXFYKQYTZEQKZBY-UHFFFAOYSA-N
XLogP3.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.82
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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Related Compounds

2-(1-aminocyclopentyl)-4-bromo-3-methyl-6-propan-2-ylphenol
CID 117497312
1-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)cyclohexan-1-amine
CID 117476823
1-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117425405
2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol
CID 117397935
2-(1-aminocyclopentyl)-6-chloro-3,4-dimethylphenol
CID 117352045
2-(1-aminocyclopentyl)-3,6-di(propan-2-yl)phenol
CID 117408731
2-(1-aminocyclopropyl)-6-chloro-3,4-dimethylphenol
CID 84782034
2-(1-aminocyclopentyl)-6-chloro-3-methylphenol
CID 84790709
2-(1-aminocyclopentyl)-3,5,6-trimethylphenol
CID 117112800
2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol
CID 117461200
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexan-1-amine
CID 117456401
2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117394923

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol?
The IUPAC name of 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol (CID 117387590) is 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol.
What is the SMILES notation for 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol?
The canonical SMILES for 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol is Cc1c(Cl)cc(C(C)C)c(O)c1C1(N)CCC1.
What is the InChIKey of 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol?
The InChIKey is XFYKQYTZEQKZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-8(2)10-7-11(15)9(3)12(13(10)17)14(16)5-4-6-14/h7-8,17H,4-6,16H2,1-3H3.
What are the key properties of 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol?
2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol has a molecular weight of 253.77 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol is sourced from PubChem (CID 117387590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).