N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine

C22H19FN2O — CID 18144888

IUPACN-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine
SMILESCN(Cc1nc2ccccc2o1)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O/c1-25(15-21-24-19-9-5-6-10-20(19)26-21)22(16-7-3-2-4-8-16)17-11-13-18(23)14-12-17/h2-14,22H,15H2,1H3
InChIKeyZARLLUJQIGEUOL-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.19
Rot. Bonds5

About N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine

N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine (PubChem CID 18144888) has the molecular formula C22H19FN2O and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine
PubChem CID18144888
Molecular FormulaC22H19FN2O
Molecular Weight346.41 g/mol
Exact Mass346.15
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine
SMILESCN(Cc1nc2ccccc2o1)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O/c1-25(15-21-24-19-9-5-6-10-20(19)26-21)22(16-7-3-2-4-8-16)17-11-13-18(23)14-12-17/h2-14,22H,15H2,1H3
InChIKeyZARLLUJQIGEUOL-UHFFFAOYSA-N
XLogP5.19
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol
CID 111101944
(1R)-1-(4-fluorophenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-1-phenylmethanamine
CID 30943877
3-[benzhydryl(1,3-benzoxazol-2-ylmethyl)amino]propan-1-ol
CID 56514677
(1R)-N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-thiophen-2-ylethanamine
CID 94489500
(1R)-1-(1,3-benzothiazol-2-yl)-N-(1,3-benzoxazol-2-ylmethyl)-N-methylethanamine
CID 9048703
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
(1R)-1-(4-fluorophenyl)-N-methyl-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylmethanamine
CID 42088586
(1S)-1-(4-fluorophenyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine
CID 97076119
(1R)-1-(4-fluorophenyl)-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1-pyridin-3-ylmethanamine
CID 97212801
2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 51075291
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 94600297

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine (CID 18144888) is N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine is CN(Cc1nc2ccccc2o1)C(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine?
The InChIKey is ZARLLUJQIGEUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O/c1-25(15-21-24-19-9-5-6-10-20(19)26-21)22(16-7-3-2-4-8-16)17-11-13-18(23)14-12-17/h2-14,22H,15H2,1H3.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine?
N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine has a molecular weight of 346.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 18144888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).