N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline

C17H15Br2NO — CID 126126542

IUPACN-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline
SMILESC#CCOc1c(Br)cc(Br)cc1CNc1ccc(C)cc1
InChIInChI=1S/C17H15Br2NO/c1-3-8-21-17-13(9-14(18)10-16(17)19)11-20-15-6-4-12(2)5-7-15/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyVXYYSSMDDXTUFD-UHFFFAOYSA-N
MW409.12 g/mol
LogP5.14
Rot. Bonds5

About N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline

N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline (PubChem CID 126126542) has the molecular formula C17H15Br2NO and a molecular weight of 409.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline
PubChem CID126126542
Molecular FormulaC17H15Br2NO
Molecular Weight409.12 g/mol
Exact Mass406.95
IUPAC NameN-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline
SMILESC#CCOc1c(Br)cc(Br)cc1CNc1ccc(C)cc1
InChIInChI=1S/C17H15Br2NO/c1-3-8-21-17-13(9-14(18)10-16(17)19)11-20-15-6-4-12(2)5-7-15/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyVXYYSSMDDXTUFD-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-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126123365
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126118933
1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-5-methylpyridin-3-amine
CID 107584894
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
CID 82745223
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43786400
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 126127380
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 112620303
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline?
The IUPAC name of N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline (CID 126126542) is N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline is C#CCOc1c(Br)cc(Br)cc1CNc1ccc(C)cc1.
What is the InChIKey of N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline?
The InChIKey is VXYYSSMDDXTUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO/c1-3-8-21-17-13(9-14(18)10-16(17)19)11-20-15-6-4-12(2)5-7-15/h1,4-7,9-10,20H,8,11H2,2H3.
What are the key properties of N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline?
N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-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 N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 126126542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).