N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine

C14H21FN2O — CID 114058651

IUPACN-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine
SMILESC[C@H](N)c1cccc(F)c1N(C)C1CCOCC1
InChIInChI=1S/C14H21FN2O/c1-10(16)12-4-3-5-13(15)14(12)17(2)11-6-8-18-9-7-11/h3-5,10-11H,6-9,16H2,1-2H3/t10-/m0/s1
InChIKeyPYTBRKHVAUSOFG-JTQLQIEISA-N
MW252.33 g/mol
LogP2.46
Rot. Bonds3

About N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine

N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine (PubChem CID 114058651) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine
PubChem CID114058651
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC NameN-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine
SMILESC[C@H](N)c1cccc(F)c1N(C)C1CCOCC1
InChIInChI=1S/C14H21FN2O/c1-10(16)12-4-3-5-13(15)14(12)17(2)11-6-8-18-9-7-11/h3-5,10-11H,6-9,16H2,1-2H3/t10-/m0/s1
InChIKeyPYTBRKHVAUSOFG-JTQLQIEISA-N
XLogP2.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(1R)-1-aminoethyl]-6-fluorophenyl]-N,2-dimethyloxolan-3-amine
CID 114058774
3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 60790197
1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 114059014
N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine
CID 55189766
(R)-(3-fluoro-2-methylphenyl)-(oxan-4-yl)methanamine
CID 131552715
N-[2-[(1R)-1-aminoethyl]-4-fluoro-5-methylphenyl]-N-methyloxolan-3-amine
CID 82740352
1-[3-fluoro-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol
CID 114059222
(2-fluorophenyl)-(oxan-4-yl)methanamine
CID 63934888
4-[1-(2-fluorophenyl)ethyl]oxane
CID 90399491
2-[(1R)-1-aminoethyl]-N-cyclobutyl-3-fluoro-N-methylaniline
CID 104873538
1-[2-[methyl(oxan-4-yl)amino]phenyl]ethanol
CID 43611437
(S)-(2,3-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241038

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine?
The IUPAC name of N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine (CID 114058651) is N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine is C[C@H](N)c1cccc(F)c1N(C)C1CCOCC1.
What is the InChIKey of N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine?
The InChIKey is PYTBRKHVAUSOFG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21FN2O/c1-10(16)12-4-3-5-13(15)14(12)17(2)11-6-8-18-9-7-11/h3-5,10-11H,6-9,16H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine?
N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine has a molecular weight of 252.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine is sourced from PubChem (CID 114058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).