(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine

C12H18F2N2O — CID 171235409

IUPAC(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
SMILESCOc1cc(F)c([C@@H](N)CCCCN)c(F)c1
InChIInChI=1S/C12H18F2N2O/c1-17-8-6-9(13)12(10(14)7-8)11(16)4-2-3-5-15/h6-7,11H,2-5,15-16H2,1H3/t11-/m0/s1
InChIKeyKZUDURHBPIRIEQ-NSHDSACASA-N
MW244.28 g/mol
LogP2.10
Rot. Bonds6

About (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine

(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine (PubChem CID 171235409) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
PubChem CID171235409
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
SMILESCOc1cc(F)c([C@@H](N)CCCCN)c(F)c1
InChIInChI=1S/C12H18F2N2O/c1-17-8-6-9(13)12(10(14)7-8)11(16)4-2-3-5-15/h6-7,11H,2-5,15-16H2,1H3/t11-/m0/s1
InChIKeyKZUDURHBPIRIEQ-NSHDSACASA-N
XLogP2.10
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.10
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-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785
(3R)-3-amino-3-(2,6-difluoro-4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171215813
methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate
CID 60964960
(2S)-2-amino-2-(2,6-difluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171215809
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
(1R)-1-(4-bromo-2,6-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171206699
(1R)-1-(2,4,6-trifluorophenyl)butane-1,4-diamine
CID 171204878
1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
(1R)-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171201026
(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208362

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine (CID 171235409) is (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine is COc1cc(F)c([C@@H](N)CCCCN)c(F)c1.
What is the InChIKey of (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine?
The InChIKey is KZUDURHBPIRIEQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H18F2N2O/c1-17-8-6-9(13)12(10(14)7-8)11(16)4-2-3-5-15/h6-7,11H,2-5,15-16H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine?
(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine has a molecular weight of 244.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine is sourced from PubChem (CID 171235409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).