3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine

C16H26FNO — CID 81017675

IUPAC3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1ccc(C(C)C(C)CNCC(C)C)cc1F
InChIInChI=1S/C16H26FNO/c1-11(2)9-18-10-12(3)13(4)14-6-7-16(19-5)15(17)8-14/h6-8,11-13,18H,9-10H2,1-5H3
InChIKeyYANWCDDACKYTDA-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.82
Rot. Bonds7

About 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine

3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81017675) has the molecular formula C16H26FNO and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81017675
Molecular FormulaC16H26FNO
Molecular Weight267.39 g/mol
Exact Mass267.20
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1ccc(C(C)C(C)CNCC(C)C)cc1F
InChIInChI=1S/C16H26FNO/c1-11(2)9-18-10-12(3)13(4)14-6-7-16(19-5)15(17)8-14/h6-8,11-13,18H,9-10H2,1-5H3
InChIKeyYANWCDDACKYTDA-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 66436991
3-(3,5-difluorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 81018091
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61083454
4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61098601
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
N'-ethyl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 116934854
1-(3-fluoro-4-methoxyphenyl)-N'-methylmethanediamine
CID 116939273

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine (CID 81017675) is 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine is COc1ccc(C(C)C(C)CNCC(C)C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is YANWCDDACKYTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO/c1-11(2)9-18-10-12(3)13(4)14-6-7-16(19-5)15(17)8-14/h6-8,11-13,18H,9-10H2,1-5H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 267.39 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81017675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).