(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride

C13H22ClFN2O2 — CID 171213964

IUPAC(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
SMILESCOc1cc(F)c([C@H](N)CCCCN)cc1OC.Cl
InChIInChI=1S/C13H21FN2O2.ClH/c1-17-12-7-9(10(14)8-13(12)18-2)11(16)5-3-4-6-15;/h7-8,11H,3-6,15-16H2,1-2H3;1H/t11-;/m1./s1
InChIKeyMVPINDUNOJXSBH-RFVHGSKJSA-N
MW292.78 g/mol
LogP2.39
Rot. Bonds7

About (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride

(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171213964) has the molecular formula C13H22ClFN2O2 and a molecular weight of 292.78 g/mol. Its IUPAC name is (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171213964
Molecular FormulaC13H22ClFN2O2
Molecular Weight292.78 g/mol
Exact Mass292.14
IUPAC Name(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
SMILESCOc1cc(F)c([C@H](N)CCCCN)cc1OC.Cl
InChIInChI=1S/C13H21FN2O2.ClH/c1-17-12-7-9(10(14)8-13(12)18-2)11(16)5-3-4-6-15;/h7-8,11H,3-6,15-16H2,1-2H3;1H/t11-;/m1./s1
InChIKeyMVPINDUNOJXSBH-RFVHGSKJSA-N
XLogP2.39
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171214010
6-amino-6-(2-fluoro-4,5-dimethoxyphenyl)hexanamide
CID 62865517
(1S)-1-(4-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224881
(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224932
(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171225266
(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171219977
(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171205855
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171221531
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
1-(4-chloro-2-fluoro-5-methoxyphenyl)butan-1-amine
CID 83988368
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171236189
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171216555

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride (CID 171213964) is (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride is COc1cc(F)c([C@H](N)CCCCN)cc1OC.Cl.
What is the InChIKey of (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is MVPINDUNOJXSBH-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H21FN2O2.ClH/c1-17-12-7-9(10(14)8-13(12)18-2)11(16)5-3-4-6-15;/h7-8,11H,3-6,15-16H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride?
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 292.78 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171213964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).