N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine

C12H18FNO2 — CID 174632822

IUPACN-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine
SMILESCOC(CN(F)Cc1cccc(C)c1)OC
InChIInChI=1S/C12H18FNO2/c1-10-5-4-6-11(7-10)8-14(13)9-12(15-2)16-3/h4-7,12H,8-9H2,1-3H3
InChIKeyOABPQCBESKWSOL-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.30
Rot. Bonds6

About N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine

N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine (PubChem CID 174632822) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine
PubChem CID174632822
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC NameN-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine
SMILESCOC(CN(F)Cc1cccc(C)c1)OC
InChIInChI=1S/C12H18FNO2/c1-10-5-4-6-11(7-10)8-14(13)9-12(15-2)16-3/h4-7,12H,8-9H2,1-3H3
InChIKeyOABPQCBESKWSOL-UHFFFAOYSA-N
XLogP2.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethoxy-2-N,2-dimethyl-2-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 66180213
1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
1-[2-hydroxypropyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 4662474
4-methoxy-1-N-methyl-1-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 55080874
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825
[1,1-dimethoxy-3-(3-methylphenyl)propan-2-yl]hydrazine
CID 105245974
N-[(3-methylphenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71634575
formaldehyde;N-methyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 143158010
1-[cyclopropyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 24714412
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
3,3,3-trifluoro-2-N-methyl-2-N-[(3-methylphenyl)methyl]propane-1,2-diamine
CID 61413979

Frequently Asked Questions

What is the IUPAC name of N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine?
The IUPAC name of N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine (CID 174632822) is N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine is COC(CN(F)Cc1cccc(C)c1)OC.
What is the InChIKey of N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine?
The InChIKey is OABPQCBESKWSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-10-5-4-6-11(7-10)8-14(13)9-12(15-2)16-3/h4-7,12H,8-9H2,1-3H3.
What are the key properties of N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine?
N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine has a molecular weight of 227.28 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-2,2-dimethoxy-N-[(3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 174632822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).