N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline

C18H18BrNO — CID 126115833

IUPACN-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
SMILESC#CCOc1ccc(CNc2cccc(C)c2C)cc1Br
InChIInChI=1S/C18H18BrNO/c1-4-10-21-18-9-8-15(11-16(18)19)12-20-17-7-5-6-13(2)14(17)3/h1,5-9,11,20H,10,12H2,2-3H3
InChIKeyGKGOALNQXROFCV-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.69
Rot. Bonds5

About N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline

N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline (PubChem CID 126115833) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
PubChem CID126115833
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC NameN-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
SMILESC#CCOc1ccc(CNc2cccc(C)c2C)cc1Br
InChIInChI=1S/C18H18BrNO/c1-4-10-21-18-9-8-15(11-16(18)19)12-20-17-7-5-6-13(2)14(17)3/h1,5-9,11,20H,10,12H2,2-3H3
InChIKeyGKGOALNQXROFCV-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

N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126122897
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126127933
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126128569
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126122980
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126126202
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
[4-[(2,3-dimethylanilino)methyl]phenyl]methanol
CID 112630874
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 126127380
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 126120613

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline?
The IUPAC name of N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline (CID 126115833) is N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline is C#CCOc1ccc(CNc2cccc(C)c2C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline?
The InChIKey is GKGOALNQXROFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-4-10-21-18-9-8-15(11-16(18)19)12-20-17-7-5-6-13(2)14(17)3/h1,5-9,11,20H,10,12H2,2-3H3.
What are the key properties of N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline?
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-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-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126115833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).