N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine

C16H15ClN2O — CID 82357533

IUPACN-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine
SMILESCCNCc1ccc2nc(-c3cccc(Cl)c3)oc2c1
InChIInChI=1S/C16H15ClN2O/c1-2-18-10-11-6-7-14-15(8-11)20-16(19-14)12-4-3-5-13(17)9-12/h3-9,18H,2,10H2,1H3
InChIKeyPDCVCILKEFIIGA-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.26
Rot. Bonds4

About N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine

N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine (PubChem CID 82357533) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine
PubChem CID82357533
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC NameN-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine
SMILESCCNCc1ccc2nc(-c3cccc(Cl)c3)oc2c1
InChIInChI=1S/C16H15ClN2O/c1-2-18-10-11-6-7-14-15(8-11)20-16(19-14)12-4-3-5-13(17)9-12/h3-9,18H,2,10H2,1H3
InChIKeyPDCVCILKEFIIGA-UHFFFAOYSA-N
XLogP4.26
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-phenyl-1,3-benzoxazol-6-yl)methyl]ethanamine
CID 82357516
1-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357642
2-(3-chlorophenyl)-6-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]sulfonyl]-1,3-benzoxazole
CID 141112908
2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole
CID 163207320
2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358054
6-(3-chlorophenyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazole
CID 140533892
N-[[4-(3-chlorophenyl)-3-fluorophenyl]methyl]ethanamine
CID 81447435
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
5-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-6-amine
CID 115539701
N-methyl-1-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)methanamine
CID 82357586
N-[[2-(phenoxymethyl)-1,3-benzoxazol-6-yl]methyl]ethanamine
CID 82357531

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine (CID 82357533) is N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine is CCNCc1ccc2nc(-c3cccc(Cl)c3)oc2c1.
What is the InChIKey of N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine?
The InChIKey is PDCVCILKEFIIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-2-18-10-11-6-7-14-15(8-11)20-16(19-14)12-4-3-5-13(17)9-12/h3-9,18H,2,10H2,1H3.
What are the key properties of N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine?
N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine has a molecular weight of 286.76 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine is sourced from PubChem (CID 82357533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).