2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid

C17H26ClNO4 — CID 70494692

IUPAC2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCC(O)CNC(C)C)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H26ClNO4/c1-4-13(17(21)22)7-12-5-6-16(15(18)8-12)23-10-14(20)9-19-11(2)3/h5-6,8,11,13-14,19-20H,4,7,9-10H2,1-3H3,(H,21,22)
InChIKeyOJMGOLFRCAPZOS-UHFFFAOYSA-N
MW343.85 g/mol
LogP2.73
Rot. Bonds10

About 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid

2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid (PubChem CID 70494692) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid
PubChem CID70494692
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Name2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCC(O)CNC(C)C)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H26ClNO4/c1-4-13(17(21)22)7-12-5-6-16(15(18)8-12)23-10-14(20)9-19-11(2)3/h5-6,8,11,13-14,19-20H,4,7,9-10H2,1-3H3,(H,21,22)
InChIKeyOJMGOLFRCAPZOS-UHFFFAOYSA-N
XLogP2.73
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
3-chloro-N-ethyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853026
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089676
3-chloro-N-cyclopropyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853127
1-(2,4-dichlorophenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635510
1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988425
1-(4-ethyl-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107664454
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 142221732
4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol
CID 3057309
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride
CID 70510770

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid (CID 70494692) is 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCC(O)CNC(C)C)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid?
The InChIKey is OJMGOLFRCAPZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO4/c1-4-13(17(21)22)7-12-5-6-16(15(18)8-12)23-10-14(20)9-19-11(2)3/h5-6,8,11,13-14,19-20H,4,7,9-10H2,1-3H3,(H,21,22).
What are the key properties of 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid?
2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid has a molecular weight of 343.85 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 70494692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).