(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine

C13H20ClNO2 — CID 113436828

IUPAC(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
SMILESCOCCCCOc1ccc([C@H](C)N)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-10(15)11-5-6-13(12(14)9-11)17-8-4-3-7-16-2/h5-6,9-10H,3-4,7-8,15H2,1-2H3/t10-/m0/s1
InChIKeyZUPDUUOMDFNNTO-JTQLQIEISA-N
MW257.76 g/mol
LogP3.17
Rot. Bonds7

About (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine

(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine (PubChem CID 113436828) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
PubChem CID113436828
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
SMILESCOCCCCOc1ccc([C@H](C)N)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-10(15)11-5-6-13(12(14)9-11)17-8-4-3-7-16-2/h5-6,9-10H,3-4,7-8,15H2,1-2H3/t10-/m0/s1
InChIKeyZUPDUUOMDFNNTO-JTQLQIEISA-N
XLogP3.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine 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

1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
1-[4-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 113436823
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine
CID 104805590
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
1-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 62911731
(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103403037
(1S)-1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410329

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine (CID 113436828) is (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine is COCCCCOc1ccc([C@H](C)N)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine?
The InChIKey is ZUPDUUOMDFNNTO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10(15)11-5-6-13(12(14)9-11)17-8-4-3-7-16-2/h5-6,9-10H,3-4,7-8,15H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine?
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine has a molecular weight of 257.76 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine is sourced from PubChem (CID 113436828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).