4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol

C45H66Cl3N3O3 — CID 161212777

IUPAC4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.CC(C)(O)C[C@@H](N)C1(c2ccc(Cl)cc2)CCC1.CC(C)(O)C[C@H](N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/3C15H22ClNO/c3*1-14(2,18)10-13(17)15(8-3-9-15)11-4-6-12(16)7-5-11/h3*4-7,13,18H,3,8-10,17H2,1-2H3/t2*13-;/m10./s1
InChIKeyUWLQDVIQSGHKGF-HAEKBSCCSA-N
MW803.40 g/mol
LogP9.75
Rot. Bonds12

About 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol

4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol (PubChem CID 161212777) has the molecular formula C45H66Cl3N3O3 and a molecular weight of 803.40 g/mol. Its IUPAC name is 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol
PubChem CID161212777
Molecular FormulaC45H66Cl3N3O3
Molecular Weight803.40 g/mol
Exact Mass801.42
IUPAC Name4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.CC(C)(O)C[C@@H](N)C1(c2ccc(Cl)cc2)CCC1.CC(C)(O)C[C@H](N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/3C15H22ClNO/c3*1-14(2,18)10-13(17)15(8-3-9-15)11-4-6-12(16)7-5-11/h3*4-7,13,18H,3,8-10,17H2,1-2H3/t2*13-;/m10./s1
InChIKeyUWLQDVIQSGHKGF-HAEKBSCCSA-N
XLogP9.75
TPSA138.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.40
LogP ≤ 59.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol?
The IUPAC name of 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol (CID 161212777) is 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol is CC(C)(O)CC(N)C1(c2ccc(Cl)cc2)CCC1.CC(C)(O)C[C@@H](N)C1(c2ccc(Cl)cc2)CCC1.CC(C)(O)C[C@H](N)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol?
The InChIKey is UWLQDVIQSGHKGF-HAEKBSCCSA-N. The full InChI is InChI=1S/3C15H22ClNO/c3*1-14(2,18)10-13(17)15(8-3-9-15)11-4-6-12(16)7-5-11/h3*4-7,13,18H,3,8-10,17H2,1-2H3/t2*13-;/m10./s1.
What are the key properties of 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol?
4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol has a molecular weight of 803.40 g/mol, XLogP of 9.75, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4R)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;(4S)-4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol is sourced from PubChem (CID 161212777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).