2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine

C17H28FNO — CID 104794746

IUPAC2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCOc1cccc(CC(CNC(C)C)C(C)(C)C)c1F
InChIInChI=1S/C17H28FNO/c1-12(2)19-11-14(17(3,4)5)10-13-8-7-9-15(20-6)16(13)18/h7-9,12,14,19H,10-11H2,1-6H3
InChIKeyMRVGPSUMEYJWCT-UHFFFAOYSA-N
MW281.42 g/mol
LogP4.04
Rot. Bonds6

About 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine

2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine (PubChem CID 104794746) has the molecular formula C17H28FNO and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
PubChem CID104794746
Molecular FormulaC17H28FNO
Molecular Weight281.42 g/mol
Exact Mass281.22
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCOc1cccc(CC(CNC(C)C)C(C)(C)C)c1F
InChIInChI=1S/C17H28FNO/c1-12(2)19-11-14(17(3,4)5)10-13-8-7-9-15(20-6)16(13)18/h7-9,12,14,19H,10-11H2,1-6H3
InChIKeyMRVGPSUMEYJWCT-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-N,3,4-trimethylpentan-2-amine
CID 105035513
[1-(2-fluoro-3-methoxyphenyl)-3-methoxy-4,4-dimethylpentan-2-yl]hydrazine
CID 105273616
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
N-tert-butyl-2-[(2-fluoro-3-methoxyphenyl)methyl]pentan-1-amine
CID 104794616
1,1,1-trifluoro-3-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 104793601
2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 104791915
3-ethoxy-1-(2-fluoro-3-methoxyphenyl)-N,4,4-trimethylpentan-2-amine
CID 116725535
1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104794094
[1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-yl]hydrazine
CID 105219814
5-(2-fluoro-3-methoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 104795127
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599478
1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene
CID 82812107

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine (CID 104794746) is 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine is COc1cccc(CC(CNC(C)C)C(C)(C)C)c1F.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The InChIKey is MRVGPSUMEYJWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO/c1-12(2)19-11-14(17(3,4)5)10-13-8-7-9-15(20-6)16(13)18/h7-9,12,14,19H,10-11H2,1-6H3.
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 104794746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).