2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid

C14H20ClNO3 — CID 64669712

IUPAC2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid
SMILESCCCNCc1ccc(OC(CC)C(=O)O)c(Cl)c1
InChIInChI=1S/C14H20ClNO3/c1-3-7-16-9-10-5-6-13(11(15)8-10)19-12(4-2)14(17)18/h5-6,8,12,16H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyHFVRNLJUXBMJKF-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.08
Rot. Bonds8

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

2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid (PubChem CID 64669712) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid
PubChem CID64669712
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid
SMILESCCCNCc1ccc(OC(CC)C(=O)O)c(Cl)c1
InChIInChI=1S/C14H20ClNO3/c1-3-7-16-9-10-5-6-13(11(15)8-10)19-12(4-2)14(17)18/h5-6,8,12,16H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyHFVRNLJUXBMJKF-UHFFFAOYSA-N
XLogP3.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid
CID 83037948
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667928
2-[2-chloro-4-(ethylaminomethyl)phenoxy]butanamide
CID 55132192
2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
CID 64661993
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
2-[2-methoxy-4-(propylaminomethyl)phenoxy]butanamide
CID 62899820
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
CID 64662197
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid?
The IUPAC name of 2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid (CID 64669712) is 2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid is CCCNCc1ccc(OC(CC)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid?
The InChIKey is HFVRNLJUXBMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-3-7-16-9-10-5-6-13(11(15)8-10)19-12(4-2)14(17)18/h5-6,8,12,16H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid?
2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid has a molecular weight of 285.77 g/mol, XLogP of 3.08, 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-(propylaminomethyl)phenoxy]butanoic acid is sourced from PubChem (CID 64669712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).