2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate

C14H19FN2O2 — CID 54141493

IUPAC2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O2/c1-11(16)9-14(18)19-8-7-17(2)10-12-3-5-13(15)6-4-12/h3-6,16H,7-10H2,1-2H3/b16-11+
InChIKeyOBKKDAZQHIHELZ-LFIBNONCSA-N
MW266.32 g/mol
LogP2.23
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate

2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate (PubChem CID 54141493) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate
PubChem CID54141493
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O2/c1-11(16)9-14(18)19-8-7-17(2)10-12-3-5-13(15)6-4-12/h3-6,16H,7-10H2,1-2H3/b16-11+
InChIKeyOBKKDAZQHIHELZ-LFIBNONCSA-N
XLogP2.23
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(benzylamino)-2-methylpent-4-enoate
CID 16759377
N-Benzyl-N,N-dimethyl-2-[(2-methylprop-2-enoyl)oxy]ethan-1-aminium prop-2-enimidate--hydrogen chloride (1/1/1)
CID 138396873
methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
CID 15487552
ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate
CID 11521850
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-2-carboxylate
CID 129749440
2-Acetyloxyethyl-benzyl-dimethylazanium
CID 36080
2-[(4-Fluorophenyl)methylamino]ethyl acetate
CID 11831770
2-[(4-Fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
CID 23035502
methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-methylbutanoate
CID 43386395
methyl (2R)-2-[(4-fluorophenyl)methylamino]-3-methylbutanoate
CID 53928069
Methyl 2-[(4-fluorophenyl)methylamino]-3-methylbutanoate
CID 53928070
Ethyl 3-benzylimino-2,4-difluorobutanoate
CID 54462749

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate (CID 54141493) is 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCN(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate?
The InChIKey is OBKKDAZQHIHELZ-LFIBNONCSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-11(16)9-14(18)19-8-7-17(2)10-12-3-5-13(15)6-4-12/h3-6,16H,7-10H2,1-2H3/b16-11+.
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate?
2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate has a molecular weight of 266.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate is sourced from PubChem (CID 54141493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).