N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline

C14H21FN2 — CID 64569973

IUPACN-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline
SMILESCN(CC1CCCCCN1)c1ccccc1F
InChIInChI=1S/C14H21FN2/c1-17(14-9-5-4-8-13(14)15)11-12-7-3-2-6-10-16-12/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3
InChIKeySRWUDXNNKMIBJV-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.79
Rot. Bonds3

About N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline

N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline (PubChem CID 64569973) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline
PubChem CID64569973
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC NameN-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline
SMILESCN(CC1CCCCCN1)c1ccccc1F
InChIInChI=1S/C14H21FN2/c1-17(14-9-5-4-8-13(14)15)11-12-7-3-2-6-10-16-12/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3
InChIKeySRWUDXNNKMIBJV-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 102819482
3-fluoro-4-[methyl(piperidin-2-ylmethyl)amino]benzenesulfonamide
CID 106642160
4-fluoro-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 94333109
4-[azepan-2-ylmethyl(methyl)amino]phenol
CID 84697932
1-(2-fluorophenyl)-N,N-dimethyl-2-piperidin-2-ylethanamine
CID 116906803
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
N,2-dimethyl-N-(piperidin-2-ylmethyl)quinolin-4-amine
CID 106642115
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
N-ethyl-1-(2-fluorophenyl)-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106622603
1-(2-fluorophenyl)-N-(piperidin-2-ylmethyl)-N-propan-2-ylpropan-2-amine
CID 106622166
N-ethyl-3-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641710
1-(azepan-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]methanamine
CID 64569172

Frequently Asked Questions

What is the IUPAC name of N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline?
The IUPAC name of N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline (CID 64569973) is N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline.
What is the SMILES notation for N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline?
The canonical SMILES for N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline is CN(CC1CCCCCN1)c1ccccc1F.
What is the InChIKey of N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline?
The InChIKey is SRWUDXNNKMIBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-17(14-9-5-4-8-13(14)15)11-12-7-3-2-6-10-16-12/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3.
What are the key properties of N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline?
N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline has a molecular weight of 236.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline is sourced from PubChem (CID 64569973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).