2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline

C16H26FN3 — CID 105415231

IUPAC2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline
SMILESC[C@@H](N)c1c(F)cccc1N(C)CC1(N(C)C)CCC1
InChIInChI=1S/C16H26FN3/c1-12(18)15-13(17)7-5-8-14(15)20(4)11-16(19(2)3)9-6-10-16/h5,7-8,12H,6,9-11,18H2,1-4H3/t12-/m1/s1
InChIKeyWYPQEWCHEQAQDK-GFCCVEGCSA-N
MW279.40 g/mol
LogP2.77
Rot. Bonds5

About 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline

2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline (PubChem CID 105415231) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline.

Molecular Properties

Compound Name2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline
PubChem CID105415231
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline
SMILESC[C@@H](N)c1c(F)cccc1N(C)CC1(N(C)C)CCC1
InChIInChI=1S/C16H26FN3/c1-12(18)15-13(17)7-5-8-14(15)20(4)11-16(19(2)3)9-6-10-16/h5,7-8,12H,6,9-11,18H2,1-4H3/t12-/m1/s1
InChIKeyWYPQEWCHEQAQDK-GFCCVEGCSA-N
XLogP2.77
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-6-fluorophenyl]ethanol
CID 105415634
(1S)-1-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-6-fluorophenyl]ethanol
CID 105415669
4-(2-aminopropyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-fluoro-N-methylaniline
CID 105418519
4-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-fluoro-N-methylaniline
CID 105415152
2-[(1R)-1-aminoethyl]-N-cyclobutyl-3-fluoro-N-methylaniline
CID 104873538
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 105419880
N-[2-(1-aminoethyl)-3-fluorophenyl]-N-methylcycloheptanamine
CID 43614150
2-(1-aminoethyl)-3-fluoro-N-methyl-N-pentylaniline
CID 43295036
2-(1-aminopropyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline
CID 105415288
2-(1-aminoethyl)-3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 43105495
(1S)-1-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]phenyl]ethanol
CID 105415596
2-(1-aminoethyl)-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432188

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline?
The IUPAC name of 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline (CID 105415231) is 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline.
What is the SMILES notation for 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline?
The canonical SMILES for 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline is C[C@@H](N)c1c(F)cccc1N(C)CC1(N(C)C)CCC1.
What is the InChIKey of 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline?
The InChIKey is WYPQEWCHEQAQDK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26FN3/c1-12(18)15-13(17)7-5-8-14(15)20(4)11-16(19(2)3)9-6-10-16/h5,7-8,12H,6,9-11,18H2,1-4H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline?
2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline has a molecular weight of 279.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminoethyl]-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methylaniline is sourced from PubChem (CID 105415231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).