(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine

C15H24FNO2 — CID 125466344

IUPAC(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
SMILESCOCCCOc1cc(C[C@H](N)C(C)C)ccc1F
InChIInChI=1S/C15H24FNO2/c1-11(2)14(17)9-12-5-6-13(16)15(10-12)19-8-4-7-18-3/h5-6,10-11,14H,4,7-9,17H2,1-3H3/t14-/m0/s1
InChIKeyMCYUMJMXPFOISC-AWEZNQCLSA-N
MW269.36 g/mol
LogP2.77
Rot. Bonds8

About (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine

(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine (PubChem CID 125466344) has the molecular formula C15H24FNO2 and a molecular weight of 269.36 g/mol. Its IUPAC name is (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
PubChem CID125466344
Molecular FormulaC15H24FNO2
Molecular Weight269.36 g/mol
Exact Mass269.18
IUPAC Name(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
SMILESCOCCCOc1cc(C[C@H](N)C(C)C)ccc1F
InChIInChI=1S/C15H24FNO2/c1-11(2)14(17)9-12-5-6-13(16)15(10-12)19-8-4-7-18-3/h5-6,10-11,14H,4,7-9,17H2,1-3H3/t14-/m0/s1
InChIKeyMCYUMJMXPFOISC-AWEZNQCLSA-N
XLogP2.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 52.77
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
(2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
CID 125466389
5-amino-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69172594
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]propan-2-amine
CID 107693186
N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-3-methylbutan-2-yl]formamide
CID 118251690
4-fluoro-3-(3-methoxypropoxy)benzenethiol
CID 155339686
1-(4-chloro-3-fluorophenyl)-3-methylbutan-2-amine
CID 115347398
1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
CID 104648836
1-[4-(3-fluoro-4-methoxyphenyl)phenyl]-3-methylbutan-2-amine
CID 82541755
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butan-2-amine
CID 118279248
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
CID 145356356

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine (CID 125466344) is (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine is COCCCOc1cc(C[C@H](N)C(C)C)ccc1F.
What is the InChIKey of (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The InChIKey is MCYUMJMXPFOISC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24FNO2/c1-11(2)14(17)9-12-5-6-13(16)15(10-12)19-8-4-7-18-3/h5-6,10-11,14H,4,7-9,17H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine has a molecular weight of 269.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine is sourced from PubChem (CID 125466344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).