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

C18H18BrNO — CID 60781442

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
SMILESC#CCOc1ccc(Br)cc1CNc1cc(C)ccc1C
InChIInChI=1S/C18H18BrNO/c1-4-9-21-18-8-7-16(19)11-15(18)12-20-17-10-13(2)5-6-14(17)3/h1,5-8,10-11,20H,9,12H2,2-3H3
InChIKeyUSJYOFHFJQBXGW-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.69
Rot. Bonds5

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

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline (PubChem CID 60781442) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
PubChem CID60781442
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
SMILESC#CCOc1ccc(Br)cc1CNc1cc(C)ccc1C
InChIInChI=1S/C18H18BrNO/c1-4-9-21-18-8-7-16(19)11-15(18)12-20-17-10-13(2)5-6-14(17)3/h1,5-8,10-11,20H,9,12H2,2-3H3
InChIKeyUSJYOFHFJQBXGW-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.69
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

2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
CID 82745223
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126140521
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylaniline
CID 43765856
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 126127380
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
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28968124
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934218
N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 63323347
N-[(4-bromo-2-fluorophenyl)methyl]-2,5-dimethylaniline
CID 43242955
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline (CID 60781442) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline is C#CCOc1ccc(Br)cc1CNc1cc(C)ccc1C.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline?
The InChIKey is USJYOFHFJQBXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-4-9-21-18-8-7-16(19)11-15(18)12-20-17-10-13(2)5-6-14(17)3/h1,5-8,10-11,20H,9,12H2,2-3H3.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline has a molecular weight of 344.25 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline is sourced from PubChem (CID 60781442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).