3-[4-(4-chlorophenoxy)butoxy]propan-1-amine

C13H20ClNO2 — CID 82352662

IUPAC3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
SMILESNCCCOCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO2/c14-12-4-6-13(7-5-12)17-11-2-1-9-16-10-3-8-15/h4-7H,1-3,8-11,15H2
InChIKeyFFQRCWFLUWBWFL-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.86
Rot. Bonds9

About 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine

3-[4-(4-chlorophenoxy)butoxy]propan-1-amine (PubChem CID 82352662) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
PubChem CID82352662
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
SMILESNCCCOCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO2/c14-12-4-6-13(7-5-12)17-11-2-1-9-16-10-3-8-15/h4-7H,1-3,8-11,15H2
InChIKeyFFQRCWFLUWBWFL-UHFFFAOYSA-N
XLogP2.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
3-(4-phenoxybutoxy)propan-1-amine
CID 82352658
5-(4-phenoxybutoxy)pentan-1-amine
CID 82352887
3-[2-(2-phenoxyethoxy)ethoxy]propan-1-amine
CID 21297450
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
CID 23437061
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
5-[2-(3,4-difluorophenoxy)ethoxy]pentan-1-amine
CID 82353668
O-[3-(4-chlorophenoxy)propoxy]hydroxylamine;hydrochloride
CID 141354430

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine?
The IUPAC name of 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine (CID 82352662) is 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine?
The canonical SMILES for 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine is NCCCOCCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine?
The InChIKey is FFQRCWFLUWBWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c14-12-4-6-13(7-5-12)17-11-2-1-9-16-10-3-8-15/h4-7H,1-3,8-11,15H2.
What are the key properties of 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine?
3-[4-(4-chlorophenoxy)butoxy]propan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)butoxy]propan-1-amine is sourced from PubChem (CID 82352662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).