4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline

C9H13FN2 — CID 130775695

IUPAC4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline
SMILESCc1cc(N)c(F)cc1[C@H](C)N
InChIInChI=1S/C9H13FN2/c1-5-3-9(12)8(10)4-7(5)6(2)11/h3-4,6H,11-12H2,1-2H3/t6-/m0/s1
InChIKeyUUSGVWWAQAKXKE-LURJTMIESA-N
MW168.21 g/mol
LogP1.74
Rot. Bonds1

About 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline

4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline (PubChem CID 130775695) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline
PubChem CID130775695
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline
SMILESCc1cc(N)c(F)cc1[C@H](C)N
InChIInChI=1S/C9H13FN2/c1-5-3-9(12)8(10)4-7(5)6(2)11/h3-4,6H,11-12H2,1-2H3/t6-/m0/s1
InChIKeyUUSGVWWAQAKXKE-LURJTMIESA-N
XLogP1.74
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.74
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

(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile
CID 131218935
4-fluoro-5-methyl-2-propan-2-ylaniline
CID 126643926
1-(4-fluoro-2-methylphenyl)ethanamine
CID 62791014
methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171864078
4-fluoro-6-methylbenzene-1,3-diamine;hydrate
CID 141142247
1-(3-chloro-5-fluoro-2,4-dimethylphenyl)ethanamine
CID 84776597
4-amino-5-[(1R)-1-aminoethyl]-2-fluorophenol
CID 130643013
(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine
CID 55255941
5-[(5-amino-4-fluoro-2-methylphenyl)disulfanyl]-2-fluoro-4-methylaniline
CID 90220032
4-bromo-2-fluoro-5-methylaniline;ethane
CID 177009828
2-[(1R)-1-aminoethyl]-4,5-difluorophenol
CID 55275252
4-[(1R)-1-aminoethyl]-3-methylaniline
CID 55273899

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline (CID 130775695) is 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline is Cc1cc(N)c(F)cc1[C@H](C)N.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline?
The InChIKey is UUSGVWWAQAKXKE-LURJTMIESA-N. The full InChI is InChI=1S/C9H13FN2/c1-5-3-9(12)8(10)4-7(5)6(2)11/h3-4,6H,11-12H2,1-2H3/t6-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline?
4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline has a molecular weight of 168.21 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline is sourced from PubChem (CID 130775695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).