(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride

C13H21ClFNO — CID 171219626

IUPAC(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCOc1ccc([C@@H](N)CCC(C)C)c(F)c1.Cl
InChIInChI=1S/C13H20FNO.ClH/c1-9(2)4-7-13(15)11-6-5-10(16-3)8-12(11)14;/h5-6,8-9,13H,4,7,15H2,1-3H3;1H/t13-;/m0./s1
InChIKeyCDASJQULOOPFIW-ZOWNYOTGSA-N
MW261.77 g/mol
LogP3.69
Rot. Bonds5

About (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride

(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 171219626) has the molecular formula C13H21ClFNO and a molecular weight of 261.77 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
PubChem CID171219626
Molecular FormulaC13H21ClFNO
Molecular Weight261.77 g/mol
Exact Mass261.13
IUPAC Name(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCOc1ccc([C@@H](N)CCC(C)C)c(F)c1.Cl
InChIInChI=1S/C13H20FNO.ClH/c1-9(2)4-7-13(15)11-6-5-10(16-3)8-12(11)14;/h5-6,8-9,13H,4,7,15H2,1-3H3;1H/t13-;/m0./s1
InChIKeyCDASJQULOOPFIW-ZOWNYOTGSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
(1R)-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171200074
(1S)-1-(2,4-dimethoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171220642
(4S)-4-amino-4-(2-fluoro-4-methoxyphenyl)butan-1-ol
CID 171219632
1-(2-fluoro-4-methoxyphenyl)-4-methoxybutan-1-amine
CID 114856693
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
3-ethoxy-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 103397334
(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171221516
(1S)-1-(2,4-difluorophenyl)-4-methylpentan-1-amine
CID 28780270
N',N'-diethyl-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 103395679

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride (CID 171219626) is (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride is COc1ccc([C@@H](N)CCC(C)C)c(F)c1.Cl.
What is the InChIKey of (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is CDASJQULOOPFIW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H20FNO.ClH/c1-9(2)4-7-13(15)11-6-5-10(16-3)8-12(11)14;/h5-6,8-9,13H,4,7,15H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride?
(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 261.77 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171219626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).