1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C15H22ClNO3 — CID 12641176

IUPAC1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Cl)cc1/C=C/CO
InChIInChI=1S/C15H22ClNO3/c1-11(2)17-9-14(19)10-20-15-6-5-13(16)8-12(15)4-3-7-18/h3-6,8,11,14,17-19H,7,9-10H2,1-2H3/b4-3+
InChIKeyCNIQQVZICULXPB-ONEGZZNKSA-N
MW299.80 g/mol
LogP2.08
Rot. Bonds8

About 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 12641176) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID12641176
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Cl)cc1/C=C/CO
InChIInChI=1S/C15H22ClNO3/c1-11(2)17-9-14(19)10-20-15-6-5-13(16)8-12(15)4-3-7-18/h3-6,8,11,14,17-19H,7,9-10H2,1-2H3/b4-3+
InChIKeyCNIQQVZICULXPB-ONEGZZNKSA-N
XLogP2.08
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol with MolForge

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Related Compounds

1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089676
1-(propan-2-ylamino)-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 11242136
1-(2,4-dichlorophenoxy)-3-(4-methylpentan-2-ylamino)propan-2-ol
CID 60902173
1-(2,4-dichlorophenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635510
5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 21434094
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
1-[5-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15916938
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350
1-(4-amino-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154192524
1-(6-chloropyridazin-3-yl)oxy-3-(propan-2-ylamino)propan-2-ol
CID 10014778
1-(4-methoxynaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol
CID 3015023

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 12641176) is 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(Cl)cc1/C=C/CO.
What is the InChIKey of 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is CNIQQVZICULXPB-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-11(2)17-9-14(19)10-20-15-6-5-13(16)8-12(15)4-3-7-18/h3-6,8,11,14,17-19H,7,9-10H2,1-2H3/b4-3+.
What are the key properties of 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 299.80 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 12641176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).