2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline

C17H15Br2NO — CID 82745223

IUPAC2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
SMILESC#CCOc1ccc(Br)cc1CNc1cc(C)ccc1Br
InChIInChI=1S/C17H15Br2NO/c1-3-8-21-17-7-5-14(18)10-13(17)11-20-16-9-12(2)4-6-15(16)19/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyHNARLSNJAKBHCC-UHFFFAOYSA-N
MW409.12 g/mol
LogP5.14
Rot. Bonds5

About 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline

2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline (PubChem CID 82745223) has the molecular formula C17H15Br2NO and a molecular weight of 409.12 g/mol. Its IUPAC name is 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
PubChem CID82745223
Molecular FormulaC17H15Br2NO
Molecular Weight409.12 g/mol
Exact Mass406.95
IUPAC Name2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
SMILESC#CCOc1ccc(Br)cc1CNc1cc(C)ccc1Br
InChIInChI=1S/C17H15Br2NO/c1-3-8-21-17-7-5-14(18)10-13(17)11-20-16-9-12(2)4-6-15(16)19/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyHNARLSNJAKBHCC-UHFFFAOYSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.12
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 107632860
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate
CID 60782027
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934218
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28968124
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126140521
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
CID 107632583
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol
CID 107678212

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline?
The IUPAC name of 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline (CID 82745223) is 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline.
What is the SMILES notation for 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline?
The canonical SMILES for 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline is C#CCOc1ccc(Br)cc1CNc1cc(C)ccc1Br.
What is the InChIKey of 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline?
The InChIKey is HNARLSNJAKBHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO/c1-3-8-21-17-7-5-14(18)10-13(17)11-20-16-9-12(2)4-6-15(16)19/h1,4-7,9-10,20H,8,11H2,2H3.
What are the key properties of 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline?
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline has a molecular weight of 409.12 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline is sourced from PubChem (CID 82745223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).