1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol

C18H28ClNO — CID 19823632

IUPAC1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol
SMILESCCC(O)(CC(N)C1(c2ccc(Cl)cc2)CCC1)C(C)C
InChIInChI=1S/C18H28ClNO/c1-4-18(21,13(2)3)12-16(20)17(10-5-11-17)14-6-8-15(19)9-7-14/h6-9,13,16,21H,4-5,10-12,20H2,1-3H3
InChIKeyRKBKNSXUJSBRKR-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.28
Rot. Bonds6

About 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol

1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol (PubChem CID 19823632) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol.

Molecular Properties

Compound Name1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol
PubChem CID19823632
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol
SMILESCCC(O)(CC(N)C1(c2ccc(Cl)cc2)CCC1)C(C)C
InChIInChI=1S/C18H28ClNO/c1-4-18(21,13(2)3)12-16(20)17(10-5-11-17)14-6-8-15(19)9-7-14/h6-9,13,16,21H,4-5,10-12,20H2,1-3H3
InChIKeyRKBKNSXUJSBRKR-UHFFFAOYSA-N
XLogP4.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol?
The IUPAC name of 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol (CID 19823632) is 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol.
What is the SMILES notation for 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol?
The canonical SMILES for 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol is CCC(O)(CC(N)C1(c2ccc(Cl)cc2)CCC1)C(C)C.
What is the InChIKey of 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol?
The InChIKey is RKBKNSXUJSBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-4-18(21,13(2)3)12-16(20)17(10-5-11-17)14-6-8-15(19)9-7-14/h6-9,13,16,21H,4-5,10-12,20H2,1-3H3.
What are the key properties of 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol?
1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol has a molecular weight of 309.88 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-3-ol is sourced from PubChem (CID 19823632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).