1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol

C16H22ClNO2 — CID 106229700

IUPAC1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
SMILESC#CC(CCC)NCC(O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H22ClNO2/c1-4-6-13(5-2)18-10-14(19)11-20-15-7-8-16(17)12(3)9-15/h2,7-9,13-14,18-19H,4,6,10-11H2,1,3H3
InChIKeyYVQQKOKBYILPPX-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.78
Rot. Bonds8

About 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol

1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol (PubChem CID 106229700) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
PubChem CID106229700
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
SMILESC#CC(CCC)NCC(O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H22ClNO2/c1-4-6-13(5-2)18-10-14(19)11-20-15-7-8-16(17)12(3)9-15/h2,7-9,13-14,18-19H,4,6,10-11H2,1,3H3
InChIKeyYVQQKOKBYILPPX-UHFFFAOYSA-N
XLogP2.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229990
1-(4-chloro-3-methylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463569
1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229867
1-(2,4-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229993
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 114416471
(2R)-1-(4-chloro-3-methylphenoxy)-3-[[(1R)-1-cyclopropylethyl]amino]propan-2-ol
CID 39840286
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol (CID 106229700) is 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol is C#CC(CCC)NCC(O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The InChIKey is YVQQKOKBYILPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-4-6-13(5-2)18-10-14(19)11-20-15-7-8-16(17)12(3)9-15/h2,7-9,13-14,18-19H,4,6,10-11H2,1,3H3.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol has a molecular weight of 295.81 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 1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol is sourced from PubChem (CID 106229700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).