N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine

C14H13BrN2OS — CID 18094955

IUPACN-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine
SMILESCN(Cc1nc2ccccc2o1)Cc1ccc(Br)s1
InChIInChI=1S/C14H13BrN2OS/c1-17(8-10-6-7-13(15)19-10)9-14-16-11-4-2-3-5-12(11)18-14/h2-7H,8-9H2,1H3
InChIKeyRBBAUHZNJUVIQI-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.28
Rot. Bonds4

About N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine

N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine (PubChem CID 18094955) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine
PubChem CID18094955
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine
SMILESCN(Cc1nc2ccccc2o1)Cc1ccc(Br)s1
InChIInChI=1S/C14H13BrN2OS/c1-17(8-10-6-7-13(15)19-10)9-14-16-11-4-2-3-5-12(11)18-14/h2-7H,8-9H2,1H3
InChIKeyRBBAUHZNJUVIQI-UHFFFAOYSA-N
XLogP4.28
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 32544769
5-[[1,3-benzoxazol-2-ylmethyl(methyl)amino]methyl]-N-phenyl-1,3-thiazol-2-amine
CID 31043477
2-ethyl-1,3-benzoxazole
CID 23239
(1R)-1-(1,3-benzothiazol-2-yl)-N-(1,3-benzoxazol-2-ylmethyl)-N-methylethanamine
CID 9048703
(1R)-N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-thiophen-2-ylethanamine
CID 94489500
N-(1,3-benzoxazol-2-ylmethyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 60589363
1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 8971631
2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol
CID 111101944
N-(1,3-benzoxazol-2-ylmethyl)-1-(4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 18144888
N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine
CID 78900635
1-[(5-bromothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 62332796
2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine (CID 18094955) is N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine is CN(Cc1nc2ccccc2o1)Cc1ccc(Br)s1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine?
The InChIKey is RBBAUHZNJUVIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-17(8-10-6-7-13(15)19-10)9-14-16-11-4-2-3-5-12(11)18-14/h2-7H,8-9H2,1H3.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine?
N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine has a molecular weight of 337.24 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 18094955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).