2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide

C12H18FN3O — CID 103257000

IUPAC2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
SMILESCc1cc(F)ccc1CCNCC(N)C(N)=O
InChIInChI=1S/C12H18FN3O/c1-8-6-10(13)3-2-9(8)4-5-16-7-11(14)12(15)17/h2-3,6,11,16H,4-5,7,14H2,1H3,(H2,15,17)
InChIKeyDXDUGHSGLPNGCQ-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.08
Rot. Bonds6

About 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide

2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide (PubChem CID 103257000) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide.

Molecular Properties

Compound Name2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
PubChem CID103257000
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
SMILESCc1cc(F)ccc1CCNCC(N)C(N)=O
InChIInChI=1S/C12H18FN3O/c1-8-6-10(13)3-2-9(8)4-5-16-7-11(14)12(15)17/h2-3,6,11,16H,4-5,7,14H2,1H3,(H2,15,17)
InChIKeyDXDUGHSGLPNGCQ-UHFFFAOYSA-N
XLogP0.08
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
CID 103257010
N'-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442462
(2S)-2-amino-N-[2-(4-fluoro-2-methylphenyl)ethyl]hexanamide
CID 103831842
1-[2-(4-fluoro-2-methylphenyl)ethylamino]-2,3-dimethylbutan-2-ol
CID 114493387
2-(4-fluoro-2-methylphenyl)ethylhydrazine
CID 105220815
3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile
CID 103367404
2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid
CID 115240850
2-amino-3-[2-(3-methylphenyl)ethylamino]propanamide
CID 103248005
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663
2-(4-fluoro-2-methylphenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106724029
3-[(5-fluoro-2-methylphenyl)methylamino]-2-hydroxypropanamide
CID 106171518
3-amino-N-[2-(4-fluoro-2-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119952335

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide?
The IUPAC name of 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide (CID 103257000) is 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide.
What is the SMILES notation for 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide?
The canonical SMILES for 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide is Cc1cc(F)ccc1CCNCC(N)C(N)=O.
What is the InChIKey of 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide?
The InChIKey is DXDUGHSGLPNGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-8-6-10(13)3-2-9(8)4-5-16-7-11(14)12(15)17/h2-3,6,11,16H,4-5,7,14H2,1H3,(H2,15,17).
What are the key properties of 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide?
2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide has a molecular weight of 239.29 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide is sourced from PubChem (CID 103257000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).