N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine

C16H18BrNO — CID 55221726

IUPACN-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc(Br)cc2)cc1C
InChIInChI=1S/C16H18BrNO/c1-3-18-11-13-4-7-16(10-12(13)2)19-15-8-5-14(17)6-9-15/h4-10,18H,3,11H2,1-2H3
InChIKeyNINYTSQHGZVITK-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.66
Rot. Bonds5

About N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine

N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine (PubChem CID 55221726) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine
PubChem CID55221726
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC NameN-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc(Br)cc2)cc1C
InChIInChI=1S/C16H18BrNO/c1-3-18-11-13-4-7-16(10-12(13)2)19-15-8-5-14(17)6-9-15/h4-10,18H,3,11H2,1-2H3
InChIKeyNINYTSQHGZVITK-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine (CID 55221726) is N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine is CCNCc1ccc(Oc2ccc(Br)cc2)cc1C.
What is the InChIKey of N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine?
The InChIKey is NINYTSQHGZVITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-3-18-11-13-4-7-16(10-12(13)2)19-15-8-5-14(17)6-9-15/h4-10,18H,3,11H2,1-2H3.
What are the key properties of N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine?
N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine has a molecular weight of 320.23 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 55221726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).