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

C13H21ClFN — CID 171221516

IUPAC(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCc1ccc([C@@H](N)CCC(C)C)c(F)c1.Cl
InChIInChI=1S/C13H20FN.ClH/c1-9(2)4-7-13(15)11-6-5-10(3)8-12(11)14;/h5-6,8-9,13H,4,7,15H2,1-3H3;1H/t13-;/m0./s1
InChIKeyXFCNYJHDOZLEGB-ZOWNYOTGSA-N
MW245.77 g/mol
LogP3.99
Rot. Bonds4

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

(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 171221516) has the molecular formula C13H21ClFN and a molecular weight of 245.77 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
PubChem CID171221516
Molecular FormulaC13H21ClFN
Molecular Weight245.77 g/mol
Exact Mass245.13
IUPAC Name(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCc1ccc([C@@H](N)CCC(C)C)c(F)c1.Cl
InChIInChI=1S/C13H20FN.ClH/c1-9(2)4-7-13(15)11-6-5-10(3)8-12(11)14;/h5-6,8-9,13H,4,7,15H2,1-3H3;1H/t13-;/m0./s1
InChIKeyXFCNYJHDOZLEGB-ZOWNYOTGSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075
(1S)-1-(2-fluoro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221484
(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
CID 171221503
(1S)-1-(2,4-difluorophenyl)-4-methylpentan-1-amine
CID 28780270
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219626
(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097
1-(2,5-dimethylphenyl)-4-methylpentan-1-amine
CID 43100717
1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 105037331

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride (CID 171221516) is (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride is Cc1ccc([C@@H](N)CCC(C)C)c(F)c1.Cl.
What is the InChIKey of (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is XFCNYJHDOZLEGB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H20FN.ClH/c1-9(2)4-7-13(15)11-6-5-10(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-methylphenyl)-4-methylpentan-1-amine;hydrochloride?
(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 245.77 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171221516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).