(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine

C12H19FN2O — CID 171205855

IUPAC(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
SMILESCOc1cc([C@H](N)CCCCN)ccc1F
InChIInChI=1S/C12H19FN2O/c1-16-12-8-9(5-6-10(12)13)11(15)4-2-3-7-14/h5-6,8,11H,2-4,7,14-15H2,1H3/t11-/m1/s1
InChIKeyXMIUDSJYGUEINR-LLVKDONJSA-N
MW226.29 g/mol
LogP1.96
Rot. Bonds6

About (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine

(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine (PubChem CID 171205855) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
PubChem CID171205855
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
SMILESCOc1cc([C@H](N)CCCCN)ccc1F
InChIInChI=1S/C12H19FN2O/c1-16-12-8-9(5-6-10(12)13)11(15)4-2-3-7-14/h5-6,8,11H,2-4,7,14-15H2,1H3/t11-/m1/s1
InChIKeyXMIUDSJYGUEINR-LLVKDONJSA-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

(1R)-1-(4-fluoro-3-methoxyphenyl)propane-1,3-diamine
CID 171205851
1-(4-fluoro-3-methoxyphenyl)decan-1-amine
CID 115831321
(4S)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol
CID 171225472
(4R)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171205896
(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine
CID 171231818
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(1R)-1-(4-chloro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211107
(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171205902
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine?
The IUPAC name of (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine (CID 171205855) is (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine.
What is the SMILES notation for (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine?
The canonical SMILES for (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine is COc1cc([C@H](N)CCCCN)ccc1F.
What is the InChIKey of (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine?
The InChIKey is XMIUDSJYGUEINR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-16-12-8-9(5-6-10(12)13)11(15)4-2-3-7-14/h5-6,8,11H,2-4,7,14-15H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine?
(1R)-1-(4-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 (1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine is sourced from PubChem (CID 171205855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).