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

C17H28FNO — CID 104794761

IUPAC2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(C)(Cc1cccc(OC)c1F)C(C)C
InChIInChI=1S/C17H28FNO/c1-6-10-19-12-17(4,13(2)3)11-14-8-7-9-15(20-5)16(14)18/h7-9,13,19H,6,10-12H2,1-5H3
InChIKeyHSUQQVKJHBENSW-UHFFFAOYSA-N
MW281.42 g/mol
LogP4.04
Rot. Bonds8

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

2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine (PubChem CID 104794761) has the molecular formula C17H28FNO and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
PubChem CID104794761
Molecular FormulaC17H28FNO
Molecular Weight281.42 g/mol
Exact Mass281.22
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(C)(Cc1cccc(OC)c1F)C(C)C
InChIInChI=1S/C17H28FNO/c1-6-10-19-12-17(4,13(2)3)11-14-8-7-9-15(20-5)16(14)18/h7-9,13,19H,6,10-12H2,1-5H3
InChIKeyHSUQQVKJHBENSW-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluoro-3-methoxyphenyl)methyl]-N-(2-methoxyethyl)-2,3-dimethylbutan-1-amine
CID 104794766
2-[(2-methoxyphenyl)methyl]-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83151448
3-(2-fluoro-3-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 104794636
1-(2-fluoro-3-methoxyphenyl)-2,3-dimethylpentan-2-amine
CID 104793318
2-[(2,3-difluorophenyl)methyl]-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83151325
2-[(2-methoxyphenyl)methyl]-2-methyl-N-propylpentan-1-amine
CID 62724215
3-(2-fluoro-3-methoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 82811080
5-(2-fluoro-3-methoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 104795127
1-(2-fluoro-3-methoxyphenyl)-4-methyl-N-propylpentan-3-amine
CID 82811862
N-tert-butyl-2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641411
3-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-ol
CID 104793017
1-[(2-fluoro-3-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 104791866

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine (CID 104794761) is 2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine is CCCNCC(C)(Cc1cccc(OC)c1F)C(C)C.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is HSUQQVKJHBENSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO/c1-6-10-19-12-17(4,13(2)3)11-14-8-7-9-15(20-5)16(14)18/h7-9,13,19H,6,10-12H2,1-5H3.
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
2-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 4.04, 8 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]-2,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 104794761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).