(1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine

C11H17FN2O — CID 171221260

IUPAC(1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine
SMILESCOc1c(F)cccc1[C@@H](N)CCCN
InChIInChI=1S/C11H17FN2O/c1-15-11-8(4-2-5-9(11)12)10(14)6-3-7-13/h2,4-5,10H,3,6-7,13-14H2,1H3/t10-/m0/s1
InChIKeyOPWKSSPSEQVQSP-JTQLQIEISA-N
MW212.27 g/mol
LogP1.57
Rot. Bonds5

About (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine

(1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine (PubChem CID 171221260) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine
PubChem CID171221260
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name(1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine
SMILESCOc1c(F)cccc1[C@@H](N)CCCN
InChIInChI=1S/C11H17FN2O/c1-15-11-8(4-2-5-9(11)12)10(14)6-3-7-13/h2,4-5,10H,3,6-7,13-14H2,1H3/t10-/m0/s1
InChIKeyOPWKSSPSEQVQSP-JTQLQIEISA-N
XLogP1.57
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3-fluoro-1-(3-fluoro-2-methoxyphenyl)propan-1-amine
CID 171221280
(2R)-2-amino-2-(3-fluoro-2-methoxyphenyl)ethanol;hydrochloride
CID 121235718
(1R)-1-(2,3-difluorophenyl)butane-1,4-diamine
CID 171204126
(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171225266
(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171219977
2-(3-fluoro-2-methoxyphenyl)propan-1-amine;hydrobromide
CID 117414447
(1R)-1-(3-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171203806
(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201759
(1S,2R)-1-amino-1-(3-fluoro-2-methoxyphenyl)hexan-2-ol;hydrochloride
CID 171267207
(1R,2R)-2-amino-1-(3-fluoro-2-methoxyphenyl)propan-1-ol
CID 96760175
(1R)-1-(3-chloro-2-fluorophenyl)butane-1,4-diamine
CID 171209299
(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224932

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine (CID 171221260) is (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine is COc1c(F)cccc1[C@@H](N)CCCN.
What is the InChIKey of (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine?
The InChIKey is OPWKSSPSEQVQSP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17FN2O/c1-15-11-8(4-2-5-9(11)12)10(14)6-3-7-13/h2,4-5,10H,3,6-7,13-14H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine?
(1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine has a molecular weight of 212.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine is sourced from PubChem (CID 171221260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).