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

C10H15FN2O — CID 171219591

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

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

(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine (PubChem CID 171219591) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
PubChem CID171219591
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
SMILESCOc1ccc([C@@H](N)CCN)c(F)c1
InChIInChI=1S/C10H15FN2O/c1-14-7-2-3-8(9(11)6-7)10(13)4-5-12/h2-3,6,10H,4-5,12-13H2,1H3/t10-/m0/s1
InChIKeyRNVBNEJZQFFRMJ-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

(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097
(4S)-4-amino-4-(2-fluoro-4-methoxyphenyl)butan-1-ol
CID 171219632
1-(2-fluoro-4-methoxyphenyl)-4-methoxybutan-1-amine
CID 114856693
(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219626
(1R)-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171200074
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine
CID 171229223
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
3-ethoxy-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 103397334
N',N'-diethyl-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 103395679
(1S)-1-(2,4-dimethoxyphenyl)propane-1,3-diamine
CID 171220608
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine?
The IUPAC name of (1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine (CID 171219591) is (1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for (1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine?
The canonical SMILES for (1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine is COc1ccc([C@@H](N)CCN)c(F)c1.
What is the InChIKey of (1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine?
The InChIKey is RNVBNEJZQFFRMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15FN2O/c1-14-7-2-3-8(9(11)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-4-methoxyphenyl)propane-1,3-diamine?
(1S)-1-(2-fluoro-4-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-4-methoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 171219591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).