(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine

C10H15FN2O — CID 171229223

IUPAC(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine
SMILESCOc1ccc(F)c([C@@H](N)CCN)c1
InChIInChI=1S/C10H15FN2O/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6,10H,4-5,12-13H2,1H3/t10-/m0/s1
InChIKeyWDCTYMIGDCPNMR-JTQLQIEISA-N
MW198.24 g/mol
LogP1.18
Rot. Bonds4

About (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine

(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine (PubChem CID 171229223) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine
PubChem CID171229223
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine
SMILESCOc1ccc(F)c([C@@H](N)CCN)c1
InChIInChI=1S/C10H15FN2O/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6,10H,4-5,12-13H2,1H3/t10-/m0/s1
InChIKeyWDCTYMIGDCPNMR-JTQLQIEISA-N
XLogP1.18
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2-fluoro-5-methoxyphenyl)hexan-1-amine
CID 171229236
(1R)-1-(2-fluoro-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171209636
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
CID 171229245
(4R)-4-amino-4-(2-fluoro-5-methoxyphenyl)butan-1-ol;hydrochloride
CID 171209672
(2R)-2-amino-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171229266
(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209640
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
(1R)-1-(2-bromo-5-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171204828
(1S)-1-(2,4-dimethoxyphenyl)propane-1,3-diamine
CID 171220608
(1R)-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 126531407

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine?
The IUPAC name of (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine (CID 171229223) is (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine?
The canonical SMILES for (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine is COc1ccc(F)c([C@@H](N)CCN)c1.
What is the InChIKey of (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine?
The InChIKey is WDCTYMIGDCPNMR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15FN2O/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6,10H,4-5,12-13H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine?
(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine has a molecular weight of 198.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 171229223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).