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

C15H22ClNO3 — CID 83037948

IUPAC2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid
SMILESCCCNCc1ccc(OC(CCC)C(=O)O)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-3-5-14(15(18)19)20-13-7-6-11(9-12(13)16)10-17-8-4-2/h6-7,9,14,17H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyFUFIGUAODSPRTJ-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.47
Rot. Bonds9

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

2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid (PubChem CID 83037948) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid
PubChem CID83037948
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid
SMILESCCCNCc1ccc(OC(CCC)C(=O)O)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-3-5-14(15(18)19)20-13-7-6-11(9-12(13)16)10-17-8-4-2/h6-7,9,14,17H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyFUFIGUAODSPRTJ-UHFFFAOYSA-N
XLogP3.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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

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]butanoic acid
CID 64669712
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667928
2-[2-chloro-4-(ethylaminomethyl)phenoxy]butanamide
CID 55132192
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 55193837
4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid
CID 175933797
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038309
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83035506
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
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]pentanoic acid?
The IUPAC name of 2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid (CID 83037948) is 2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid?
The canonical SMILES for 2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid is CCCNCc1ccc(OC(CCC)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid?
The InChIKey is FUFIGUAODSPRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-3-5-14(15(18)19)20-13-7-6-11(9-12(13)16)10-17-8-4-2/h6-7,9,14,17H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid?
2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid has a molecular weight of 299.80 g/mol, XLogP of 3.47, 9 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]pentanoic acid is sourced from PubChem (CID 83037948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).