2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine

C18H22FNO — CID 79008622

IUPAC2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine
SMILESCCC(N)(Cc1ccccc1)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H22FNO/c1-3-18(20,12-14-7-5-4-6-8-14)13-15-9-10-17(21-2)16(19)11-15/h4-11H,3,12-13,20H2,1-2H3
InChIKeyHJVVHIQFBZBLDY-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.73
Rot. Bonds6

About 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine

2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine (PubChem CID 79008622) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine
PubChem CID79008622
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine
SMILESCCC(N)(Cc1ccccc1)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H22FNO/c1-3-18(20,12-14-7-5-4-6-8-14)13-15-9-10-17(21-2)16(19)11-15/h4-11H,3,12-13,20H2,1-2H3
InChIKeyHJVVHIQFBZBLDY-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-1-(3,4-difluorophenyl)butan-2-amine
CID 82920189
2-(3-fluoro-4-methoxyphenyl)-1-phenylbutan-2-amine
CID 79008004
2-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenylbutan-1-ol
CID 66059563
1-(3-fluoro-4-methoxyphenyl)-4-methoxy-2-methylbutan-2-amine
CID 62620543
1-(3-fluoro-4-methoxyphenyl)-2-phenylpentan-2-ol
CID 65146578
1-(3-fluoro-4-methoxyphenyl)-3-methoxy-2-methylpropan-2-amine
CID 62622774
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-ol
CID 66058297
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene
CID 79446584
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]hexan-1-amine
CID 62725099
1-(3-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)propan-2-amine
CID 62621995
3-benzylhexan-3-amine
CID 79007389
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine?
The IUPAC name of 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine (CID 79008622) is 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine.
What is the SMILES notation for 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine?
The canonical SMILES for 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine is CCC(N)(Cc1ccccc1)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine?
The InChIKey is HJVVHIQFBZBLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-3-18(20,12-14-7-5-4-6-8-14)13-15-9-10-17(21-2)16(19)11-15/h4-11H,3,12-13,20H2,1-2H3.
What are the key properties of 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine?
2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine has a molecular weight of 287.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine is sourced from PubChem (CID 79008622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).