1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol

C16H26ClNO2 — CID 64571131

IUPAC1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
SMILESCc1cc(OCC(O)CNCC(C)C(C)C)ccc1Cl
InChIInChI=1S/C16H26ClNO2/c1-11(2)13(4)8-18-9-14(19)10-20-15-5-6-16(17)12(3)7-15/h5-7,11,13-14,18-19H,8-10H2,1-4H3
InChIKeyBJCANMUIDSJZCI-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.27
Rot. Bonds8

About 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol

1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol (PubChem CID 64571131) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
PubChem CID64571131
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
SMILESCc1cc(OCC(O)CNCC(C)C(C)C)ccc1Cl
InChIInChI=1S/C16H26ClNO2/c1-11(2)13(4)8-18-9-14(19)10-20-15-5-6-16(17)12(3)7-15/h5-7,11,13-14,18-19H,8-10H2,1-4H3
InChIKeyBJCANMUIDSJZCI-UHFFFAOYSA-N
XLogP3.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
1-(4-chloro-3-methylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463569
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
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-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
1-(4-chloro-3-methylphenoxy)-3-[(5-methylfuran-2-yl)methylamino]propan-2-ol
CID 62523170
1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 60633816
1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63966916
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
1-(4-chloro-3-methylphenoxy)-3-[(2-ethoxy-2-methylpropyl)amino]propan-2-ol
CID 114941799

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol (CID 64571131) is 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol is Cc1cc(OCC(O)CNCC(C)C(C)C)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol?
The InChIKey is BJCANMUIDSJZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-11(2)13(4)8-18-9-14(19)10-20-15-5-6-16(17)12(3)7-15/h5-7,11,13-14,18-19H,8-10H2,1-4H3.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol?
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol has a molecular weight of 299.84 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol is sourced from PubChem (CID 64571131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).