(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol

C14H22ClNO2 — CID 7013121

IUPAC(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
SMILESCCCCNC[C@@H](O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H22ClNO2/c1-3-4-7-16-9-12(17)10-18-13-5-6-14(15)11(2)8-13/h5-6,8,12,16-17H,3-4,7,9-10H2,1-2H3/t12-/m1/s1
InChIKeyFFULVJAIHOSFLK-GFCCVEGCSA-N
MW271.79 g/mol
LogP2.78
Rot. Bonds8

About (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol

(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol (PubChem CID 7013121) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
PubChem CID7013121
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
SMILESCCCCNC[C@@H](O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H22ClNO2/c1-3-4-7-16-9-12(17)10-18-13-5-6-14(15)11(2)8-13/h5-6,8,12,16-17H,3-4,7,9-10H2,1-2H3/t12-/m1/s1
InChIKeyFFULVJAIHOSFLK-GFCCVEGCSA-N
XLogP2.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 60633816
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63966916
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
1-(4-chloro-3-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62639947
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131
1-(4-chloro-3-methylphenoxy)-3-[(2-ethoxy-2-methylpropyl)amino]propan-2-ol
CID 114941799
1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106399572
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
1-(4-chloro-3-methylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463569

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol (CID 7013121) is (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol is CCCCNC[C@@H](O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol?
The InChIKey is FFULVJAIHOSFLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-3-4-7-16-9-12(17)10-18-13-5-6-14(15)11(2)8-13/h5-6,8,12,16-17H,3-4,7,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol?
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol has a molecular weight of 271.79 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 7013121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).