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

C12H19FN2O — CID 171225266

IUPAC(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
SMILESCOc1cccc([C@@H](N)CCCCN)c1F
InChIInChI=1S/C12H19FN2O/c1-16-11-7-4-5-9(12(11)13)10(15)6-2-3-8-14/h4-5,7,10H,2-3,6,8,14-15H2,1H3/t10-/m0/s1
InChIKeyAWZQCYXYBFWWNC-JTQLQIEISA-N
MW226.29 g/mol
LogP1.96
Rot. Bonds6

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

(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine (PubChem CID 171225266) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
PubChem CID171225266
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
SMILESCOc1cccc([C@@H](N)CCCCN)c1F
InChIInChI=1S/C12H19FN2O/c1-16-11-7-4-5-9(12(11)13)10(15)6-2-3-8-14/h4-5,7,10H,2-3,6,8,14-15H2,1H3/t10-/m0/s1
InChIKeyAWZQCYXYBFWWNC-JTQLQIEISA-N
XLogP1.96
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)nonan-1-amine
CID 105025092
(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224932
(1S)-1-(4-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224881
(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171219977
1-(2-fluoro-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 167713058
(1R)-1-(2-fluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171205721
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171213964
1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148107
(1R)-1-(2,3-difluorophenyl)butane-1,4-diamine
CID 171204126
(1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine
CID 171221260
(1R)-1-(3-bromo-2-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171203680
(1S)-1-(2-methoxyphenyl)propane-1,3-diamine
CID 171219974

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine (CID 171225266) is (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine is COc1cccc([C@@H](N)CCCCN)c1F.
What is the InChIKey of (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine?
The InChIKey is AWZQCYXYBFWWNC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19FN2O/c1-16-11-7-4-5-9(12(11)13)10(15)6-2-3-8-14/h4-5,7,10H,2-3,6,8,14-15H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine?
(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine has a molecular weight of 226.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine is sourced from PubChem (CID 171225266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).