(2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium

C13H21FNO+ — CID 170413478

IUPAC(2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium
SMILESCOc1ccc(F)c(C[N+](C)(C)C(C)C)c1
InChIInChI=1S/C13H21FNO/c1-10(2)15(3,4)9-11-8-12(16-5)6-7-13(11)14/h6-8,10H,9H2,1-5H3/q+1
InChIKeyAOAFXZLCMKAQDK-UHFFFAOYSA-N
MW226.31 g/mol
LogP2.82
Rot. Bonds4

About (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium

(2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium (PubChem CID 170413478) has the molecular formula C13H21FNO+ and a molecular weight of 226.31 g/mol. Its IUPAC name is (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Name(2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium
PubChem CID170413478
Molecular FormulaC13H21FNO+
Molecular Weight226.31 g/mol
Exact Mass226.16
IUPAC Name(2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium
SMILESCOc1ccc(F)c(C[N+](C)(C)C(C)C)c1
InChIInChI=1S/C13H21FNO/c1-10(2)15(3,4)9-11-8-12(16-5)6-7-13(11)14/h6-8,10H,9H2,1-5H3/q+1
InChIKeyAOAFXZLCMKAQDK-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 167530984
O-[(2-fluoro-5-methoxyphenyl)methyl]hydroxylamine
CID 83808208
1-(2-fluoro-5-methoxyphenyl)-2-methylpropan-1-one
CID 83388472
1-fluoro-4-methoxy-2-(methylsulfonylmethyl)benzene
CID 130132950
N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 142265352
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
2-(1-bromoethyl)-1-fluoro-4-methoxybenzene
CID 130132946
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
(Z)-3-fluoro-2-[(2-fluoro-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 58498098
tert-butyl-[(2-fluoro-5-methoxyphenyl)methoxy]-dimethylsilane
CID 140698939

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium?
The IUPAC name of (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium (CID 170413478) is (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium.
What is the SMILES notation for (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium?
The canonical SMILES for (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium is COc1ccc(F)c(C[N+](C)(C)C(C)C)c1.
What is the InChIKey of (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium?
The InChIKey is AOAFXZLCMKAQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FNO/c1-10(2)15(3,4)9-11-8-12(16-5)6-7-13(11)14/h6-8,10H,9H2,1-5H3/q+1.
What are the key properties of (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium?
(2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium has a molecular weight of 226.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methoxyphenyl)methyl-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 170413478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).