1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine

C15H23F2NO2 — CID 118251939

IUPAC1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
SMILESCOCCCOc1cc(CC(N)C(C)C)cc(F)c1F
InChIInChI=1S/C15H23F2NO2/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
InChIKeyNAUFRKPVOQSIJF-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.91
Rot. Bonds8

About 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine

1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine (PubChem CID 118251939) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
PubChem CID118251939
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
SMILESCOCCCOc1cc(CC(N)C(C)C)cc(F)c1F
InChIInChI=1S/C15H23F2NO2/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
InChIKeyNAUFRKPVOQSIJF-UHFFFAOYSA-N
XLogP2.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.91
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

(2R)-1-[3-chloro-4-fluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
CID 125466389
(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
CID 125466344
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]propan-2-amine
CID 107693186
1-[3-(cyclopropylmethoxy)-4,5-difluorophenyl]propan-2-amine;hydrochloride
CID 170894075
[3,4-difluoro-5-(3-methylbutoxy)phenyl]methanol
CID 91655725
1-fluoro-2-methoxy-3-(3-methoxypropoxy)-5-(3-methylbutan-2-yl)benzene
CID 144588462
N-[[3-fluoro-4-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688715
1-[4-(3-fluoro-4-methoxyphenyl)phenyl]-3-methylbutan-2-amine
CID 82541755
1-(4-chloro-3-fluorophenyl)-3-methylbutan-2-amine
CID 115347398
5-amino-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69172594
4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butan-2-amine
CID 118279248
1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The IUPAC name of 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine (CID 118251939) is 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine is COCCCOc1cc(CC(N)C(C)C)cc(F)c1F.
What is the InChIKey of 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
The InChIKey is NAUFRKPVOQSIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/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.
What are the key properties of 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine?
1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine has a molecular weight of 287.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine is sourced from PubChem (CID 118251939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).