N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride

C18H22ClFN2O — CID 120568045

IUPACN-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
SMILESCc1ccc(N)cc1NC(=O)C(C)CCc1cccc(F)c1.Cl
InChIInChI=1S/C18H21FN2O.ClH/c1-12-7-9-16(20)11-17(12)21-18(22)13(2)6-8-14-4-3-5-15(19)10-14;/h3-5,7,9-11,13H,6,8,20H2,1-2H3,(H,21,22);1H
InChIKeyBFEKATZNTJIABE-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.35
Rot. Bonds5

About N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride

N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride (PubChem CID 120568045) has the molecular formula C18H22ClFN2O and a molecular weight of 336.84 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
PubChem CID120568045
Molecular FormulaC18H22ClFN2O
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC NameN-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
SMILESCc1ccc(N)cc1NC(=O)C(C)CCc1cccc(F)c1.Cl
InChIInChI=1S/C18H21FN2O.ClH/c1-12-7-9-16(20)11-17(12)21-18(22)13(2)6-8-14-4-3-5-15(19)10-14;/h3-5,7,9-11,13H,6,8,20H2,1-2H3,(H,21,22);1H
InChIKeyBFEKATZNTJIABE-UHFFFAOYSA-N
XLogP4.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide
CID 119405222
N-(1-amino-4-methylpentan-2-yl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119585743
3-chloro-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide
CID 62729006
N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
CID 43187440
4-(3-fluorophenyl)-N-[[2-(hydroxymethyl)phenyl]methyl]-2-methylbutanamide
CID 111477260
N-(5-amino-2-methylphenyl)-2-(3-ethylphenoxy)propanamide
CID 24690713
N-(5-amino-2-methylphenyl)-2-methylsulfonylpropanamide
CID 61024834
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(3-fluorophenyl)-2-methylbutanamide
CID 119605825
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119273296
ethyl 2-[2-(3-fluorophenyl)ethylamino]propanoate
CID 55134787

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride (CID 120568045) is N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride is Cc1ccc(N)cc1NC(=O)C(C)CCc1cccc(F)c1.Cl.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride?
The InChIKey is BFEKATZNTJIABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O.ClH/c1-12-7-9-16(20)11-17(12)21-18(22)13(2)6-8-14-4-3-5-15(19)10-14;/h3-5,7,9-11,13H,6,8,20H2,1-2H3,(H,21,22);1H.
What are the key properties of N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride?
N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride has a molecular weight of 336.84 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 120568045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).