2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid

C15H22ClNO3 — CID 64668129

IUPAC2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
SMILESCCC(Oc1ccc(Cl)cc1CNC(C)(C)C)C(=O)O
InChIInChI=1S/C15H22ClNO3/c1-5-12(14(18)19)20-13-7-6-11(16)8-10(13)9-17-15(2,3)4/h6-8,12,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyNHKPEMKKTOOFJH-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.47
Rot. Bonds6

About 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid

2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid (PubChem CID 64668129) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
PubChem CID64668129
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
SMILESCCC(Oc1ccc(Cl)cc1CNC(C)(C)C)C(=O)O
InChIInChI=1S/C15H22ClNO3/c1-5-12(14(18)19)20-13-7-6-11(16)8-10(13)9-17-15(2,3)4/h6-8,12,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyNHKPEMKKTOOFJH-UHFFFAOYSA-N
XLogP3.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]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-[(tert-butylamino)methyl]-4-chlorophenoxy]butanamide
CID 63056882
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]propanamide
CID 63056878
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylacetamide
CID 63058398
propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
CID 63057900
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylpropanamide
CID 63056538
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid
CID 43619420
N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63487208
2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668928
2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butanamide
CID 63057973
2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961702

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid?
The IUPAC name of 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid (CID 64668129) is 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid?
The canonical SMILES for 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid is CCC(Oc1ccc(Cl)cc1CNC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid?
The InChIKey is NHKPEMKKTOOFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-5-12(14(18)19)20-13-7-6-11(16)8-10(13)9-17-15(2,3)4/h6-8,12,17H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid?
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid has a molecular weight of 299.80 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid is sourced from PubChem (CID 64668129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).