3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide

C14H21FN2O2 — CID 120500446

IUPAC3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide
SMILESCOc1ccc(CCNC(=O)C(C)C(C)N)cc1F
InChIInChI=1S/C14H21FN2O2/c1-9(10(2)16)14(18)17-7-6-11-4-5-13(19-3)12(15)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18)
InChIKeyMLLGTTGOJQXBBT-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.48
Rot. Bonds6

About 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide

3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide (PubChem CID 120500446) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide
PubChem CID120500446
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide
SMILESCOc1ccc(CCNC(=O)C(C)C(C)N)cc1F
InChIInChI=1S/C14H21FN2O2/c1-9(10(2)16)14(18)17-7-6-11-4-5-13(19-3)12(15)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18)
InChIKeyMLLGTTGOJQXBBT-UHFFFAOYSA-N
XLogP1.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318455
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186690
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158297
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318444
4-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119318463
1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775669
1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775671
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 110787525
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119774826
2-[2-(3-fluoro-4-methoxyphenyl)ethylamino]ethanol
CID 94681852
(3S)-3-amino-5-(3-fluoro-4-methoxyphenyl)-N-hydroxypentanamide
CID 139978521
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpentanamide
CID 119730114

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide (CID 120500446) is 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide is COc1ccc(CCNC(=O)C(C)C(C)N)cc1F.
What is the InChIKey of 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide?
The InChIKey is MLLGTTGOJQXBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-9(10(2)16)14(18)17-7-6-11-4-5-13(19-3)12(15)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide?
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide has a molecular weight of 268.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide is sourced from PubChem (CID 120500446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).