3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide

C13H20FN3O — CID 54993080

IUPAC3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H20FN3O/c1-3-17(7-6-13(15)16)9-10-4-5-12(18-2)11(14)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H3,15,16)
InChIKeyJLNJXQQONQSZCV-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.98
Rot. Bonds7

About 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide

3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide (PubChem CID 54993080) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide.

Molecular Properties

Compound Name3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide
PubChem CID54993080
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H20FN3O/c1-3-17(7-6-13(15)16)9-10-4-5-12(18-2)11(14)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H3,15,16)
InChIKeyJLNJXQQONQSZCV-UHFFFAOYSA-N
XLogP1.98
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43154838
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
ethyl 2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetate
CID 60696173
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910346
N'-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]ethane-1,2-diamine
CID 103102095
N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 80672187
(2R)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanamide
CID 8912011
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanimidamide
CID 43332381
3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996722
3-[(5-chloro-2-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanimidamide
CID 63285770
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
CID 65062420

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide?
The IUPAC name of 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide (CID 54993080) is 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide.
What is the SMILES notation for 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide?
The canonical SMILES for 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide is [H]/N=C(\N)CCN(CC)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide?
The InChIKey is JLNJXQQONQSZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-3-17(7-6-13(15)16)9-10-4-5-12(18-2)11(14)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H3,15,16).
What are the key properties of 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide?
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide has a molecular weight of 253.32 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide is sourced from PubChem (CID 54993080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).