3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline

C17H16BrNO — CID 62340357

IUPAC3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
SMILESCOCc1c(Br)cccc1NCC#Cc1ccccc1
InChIInChI=1S/C17H16BrNO/c1-20-13-15-16(18)10-5-11-17(15)19-12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11,19H,12-13H2,1H3
InChIKeyVROHQBXWLXGRNJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.06
Rot. Bonds4

About 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline

3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 62340357) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
PubChem CID62340357
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
SMILESCOCc1c(Br)cccc1NCC#Cc1ccccc1
InChIInChI=1S/C17H16BrNO/c1-20-13-15-16(18)10-5-11-17(15)19-12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11,19H,12-13H2,1H3
InChIKeyVROHQBXWLXGRNJ-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline (CID 62340357) is 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline is COCc1c(Br)cccc1NCC#Cc1ccccc1.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is VROHQBXWLXGRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-20-13-15-16(18)10-5-11-17(15)19-12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11,19H,12-13H2,1H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline?
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 330.23 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 62340357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).