(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine

C17H20ClNO — CID 63369916

IUPAC(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H20ClNO/c1-13(19)15-9-10-17(16(18)12-15)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3/t13-/m1/s1
InChIKeyYHCFZENBRBLYBX-CYBMUJFWSA-N
MW289.81 g/mol
LogP4.37
Rot. Bonds6

About (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine

(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine (PubChem CID 63369916) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
PubChem CID63369916
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H20ClNO/c1-13(19)15-9-10-17(16(18)12-15)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3/t13-/m1/s1
InChIKeyYHCFZENBRBLYBX-CYBMUJFWSA-N
XLogP4.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
CID 62912780
2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 51057189
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725
(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine
CID 104805590
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893345

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine (CID 63369916) is (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine is C[C@@H](N)c1ccc(OCCCc2ccccc2)c(Cl)c1.
What is the InChIKey of (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine?
The InChIKey is YHCFZENBRBLYBX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13(19)15-9-10-17(16(18)12-15)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3/t13-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine?
(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine has a molecular weight of 289.81 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 63369916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).