2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid

C15H22ClNO3 — CID 64667928

IUPAC2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CNCC(C)C)cc1Cl)C(=O)O
InChIInChI=1S/C15H22ClNO3/c1-4-13(15(18)19)20-14-6-5-11(7-12(14)16)9-17-8-10(2)3/h5-7,10,13,17H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyWHHZPCZHZSCYQF-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.33
Rot. Bonds8

About 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid

2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid (PubChem CID 64667928) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
PubChem CID64667928
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CNCC(C)C)cc1Cl)C(=O)O
InChIInChI=1S/C15H22ClNO3/c1-4-13(15(18)19)20-14-6-5-11(7-12(14)16)9-17-8-10(2)3/h5-7,10,13,17H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyWHHZPCZHZSCYQF-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid
CID 64669712
2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667116
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 63058381
2-[2-chloro-4-(ethylaminomethyl)phenoxy]butanamide
CID 55132192
2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid
CID 83037948
2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
CID 64661993
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]butanamide
CID 63063899
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996926
N-[[3-chloro-4-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369848
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid (CID 64667928) is 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid is CCC(Oc1ccc(CNCC(C)C)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid?
The InChIKey is WHHZPCZHZSCYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-13(15(18)19)20-14-6-5-11(7-12(14)16)9-17-8-10(2)3/h5-7,10,13,17H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid?
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid has a molecular weight of 299.80 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 64667928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).