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

C12H19FN2O — CID 171224932

IUPAC(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
SMILESCOc1ccc(F)cc1[C@@H](N)CCCCN
InChIInChI=1S/C12H19FN2O/c1-16-12-6-5-9(13)8-10(12)11(15)4-2-3-7-14/h5-6,8,11H,2-4,7,14-15H2,1H3/t11-/m0/s1
InChIKeyZSCMCBDGHKTTLS-NSHDSACASA-N
MW226.29 g/mol
LogP1.96
Rot. Bonds6

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

(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine (PubChem CID 171224932) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is (1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
PubChem CID171224932
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
SMILESCOc1ccc(F)cc1[C@@H](N)CCCCN
InChIInChI=1S/C12H19FN2O/c1-16-12-6-5-9(13)8-10(12)11(15)4-2-3-7-14/h5-6,8,11H,2-4,7,14-15H2,1H3/t11-/m0/s1
InChIKeyZSCMCBDGHKTTLS-NSHDSACASA-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

(1S)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 171224945
(1S)-1-(4-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224881
(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171225266
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
4-(5-fluoro-2-methoxyphenyl)-4-methoxybutan-1-amine
CID 112509941
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
(1R)-1-(5-fluoro-2-methylphenyl)pentane-1,5-diamine
CID 171204385
(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171228299
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171213964
(1R)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171204613
(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171219977

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine (CID 171224932) is (1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine is COc1ccc(F)cc1[C@@H](N)CCCCN.
What is the InChIKey of (1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine?
The InChIKey is ZSCMCBDGHKTTLS-NSHDSACASA-N. The full InChI is InChI=1S/C12H19FN2O/c1-16-12-6-5-9(13)8-10(12)11(15)4-2-3-7-14/h5-6,8,11H,2-4,7,14-15H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine?
(1S)-1-(5-fluoro-2-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-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine is sourced from PubChem (CID 171224932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).