N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine

C18H21ClFNO — CID 4717120

IUPACN-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1cc(Cl)ccc1OCc1ccccc1F
InChIInChI=1S/C18H21ClFNO/c1-3-13(2)21-11-15-10-16(19)8-9-18(15)22-12-14-6-4-5-7-17(14)20/h4-10,13,21H,3,11-12H2,1-2H3
InChIKeyCMCBSRZFNMOMNG-UHFFFAOYSA-N
MW321.82 g/mol
LogP4.95
Rot. Bonds7

About N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine

N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 4717120) has the molecular formula C18H21ClFNO and a molecular weight of 321.82 g/mol. Its IUPAC name is N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID4717120
Molecular FormulaC18H21ClFNO
Molecular Weight321.82 g/mol
Exact Mass321.13
IUPAC NameN-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1cc(Cl)ccc1OCc1ccccc1F
InChIInChI=1S/C18H21ClFNO/c1-3-13(2)21-11-15-10-16(19)8-9-18(15)22-12-14-6-4-5-7-17(14)20/h4-10,13,21H,3,11-12H2,1-2H3
InChIKeyCMCBSRZFNMOMNG-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291448
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291343
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717038
(2S)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726708
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717039
(2R)-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 51990119
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211228
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718772

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (CID 4717120) is N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is CCC(C)NCc1cc(Cl)ccc1OCc1ccccc1F.
What is the InChIKey of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is CMCBSRZFNMOMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO/c1-3-13(2)21-11-15-10-16(19)8-9-18(15)22-12-14-6-4-5-7-17(14)20/h4-10,13,21H,3,11-12H2,1-2H3.
What are the key properties of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 321.82 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 4717120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).