1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol

C14H22ClNO2 — CID 104930483

IUPAC1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)COc1ccc([C@@H](C)N)cc1Cl
InChIInChI=1S/C14H22ClNO2/c1-9(2)14(4,17)8-18-13-6-5-11(10(3)16)7-12(13)15/h5-7,9-10,17H,8,16H2,1-4H3/t10-,14?/m1/s1
InChIKeyNLLKERNJIBXXPP-IAPIXIRKSA-N
MW271.79 g/mol
LogP3.15
Rot. Bonds5

About 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol

1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol (PubChem CID 104930483) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
PubChem CID104930483
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)COc1ccc([C@@H](C)N)cc1Cl
InChIInChI=1S/C14H22ClNO2/c1-9(2)14(4,17)8-18-13-6-5-11(10(3)16)7-12(13)15/h5-7,9-10,17H,8,16H2,1-4H3/t10-,14?/m1/s1
InChIKeyNLLKERNJIBXXPP-IAPIXIRKSA-N
XLogP3.15
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893345
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346
(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189793
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
1-[4-(1-aminoethyl)-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60879775
2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
CID 121387225
1-[3-chloro-4-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 115649377

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol (CID 104930483) is 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol is CC(C)C(C)(O)COc1ccc([C@@H](C)N)cc1Cl.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol?
The InChIKey is NLLKERNJIBXXPP-IAPIXIRKSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-9(2)14(4,17)8-18-13-6-5-11(10(3)16)7-12(13)15/h5-7,9-10,17H,8,16H2,1-4H3/t10-,14?/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol?
1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol has a molecular weight of 271.79 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 104930483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).