(2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine

C15H23ClFNO2 — CID 125466389

IUPAC(2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
SMILESCOCCCOc1cc(C[C@@H](N)C(C)C)cc(Cl)c1F
InChIInChI=1S/C15H23ClFNO2/c1-10(2)13(18)8-11-7-12(16)15(17)14(9-11)20-6-4-5-19-3/h7,9-10,13H,4-6,8,18H2,1-3H3/t13-/m1/s1
InChIKeySIDLTFWURRXMHN-CYBMUJFWSA-N
MW303.81 g/mol
LogP3.42
Rot. Bonds8

About (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine

(2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine (PubChem CID 125466389) has the molecular formula C15H23ClFNO2 and a molecular weight of 303.81 g/mol. Its IUPAC name is (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
PubChem CID125466389
Molecular FormulaC15H23ClFNO2
Molecular Weight303.81 g/mol
Exact Mass303.14
IUPAC Name(2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
SMILESCOCCCOc1cc(C[C@@H](N)C(C)C)cc(Cl)c1F
InChIInChI=1S/C15H23ClFNO2/c1-10(2)13(18)8-11-7-12(16)15(17)14(9-11)20-6-4-5-19-3/h7,9-10,13H,4-6,8,18H2,1-3H3/t13-/m1/s1
InChIKeySIDLTFWURRXMHN-CYBMUJFWSA-N
XLogP3.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.42
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

1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
CID 118251939
(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
CID 125466344
1-(3-chloro-4-fluoro-5-methoxyphenyl)propan-2-ol
CID 117311647
1-(4-chloro-3-fluorophenyl)-3-methylbutan-2-amine
CID 115347398
[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
CID 123935421
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
CID 104648836
1-fluoro-2-methoxy-3-(3-methoxypropoxy)-5-(3-methylbutan-2-yl)benzene
CID 144588462
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]propan-2-amine
CID 107693186
4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butan-2-amine
CID 118279248
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-amine
CID 107884756

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine (CID 125466389) is (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine is COCCCOc1cc(C[C@@H](N)C(C)C)cc(Cl)c1F.
What is the InChIKey of (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The InChIKey is SIDLTFWURRXMHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23ClFNO2/c1-10(2)13(18)8-11-7-12(16)15(17)14(9-11)20-6-4-5-19-3/h7,9-10,13H,4-6,8,18H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
(2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine has a molecular weight of 303.81 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine is sourced from PubChem (CID 125466389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).