2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid

C15H22ClNO4 — CID 63062500

IUPAC2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
SMILESCOc1cc(CNCC(C)C)cc(Cl)c1OC(C)C(=O)O
InChIInChI=1S/C15H22ClNO4/c1-9(2)7-17-8-11-5-12(16)14(13(6-11)20-4)21-10(3)15(18)19/h5-6,9-10,17H,7-8H2,1-4H3,(H,18,19)
InChIKeyADTWBDHEOOKJSP-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.95
Rot. Bonds8

About 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid

2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid (PubChem CID 63062500) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
PubChem CID63062500
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
SMILESCOc1cc(CNCC(C)C)cc(Cl)c1OC(C)C(=O)O
InChIInChI=1S/C15H22ClNO4/c1-9(2)7-17-8-11-5-12(16)14(13(6-11)20-4)21-10(3)15(18)19/h5-6,9-10,17H,7-8H2,1-4H3,(H,18,19)
InChIKeyADTWBDHEOOKJSP-UHFFFAOYSA-N
XLogP2.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
N-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63063707
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63061683
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63061471
N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 76983294
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4717010
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
2-[2-chloro-6-methoxy-4-[(2-methoxypropylamino)methyl]phenoxy]acetamide
CID 102696899
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
2-[2-chloro-4-[(2,2-difluoroethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 115405747
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid (CID 63062500) is 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid is COc1cc(CNCC(C)C)cc(Cl)c1OC(C)C(=O)O.
What is the InChIKey of 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid?
The InChIKey is ADTWBDHEOOKJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-9(2)7-17-8-11-5-12(16)14(13(6-11)20-4)21-10(3)15(18)19/h5-6,9-10,17H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid?
2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid has a molecular weight of 315.80 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 63062500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).