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

C17H15Cl2NO — CID 126123859

IUPAC5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
SMILESC#CCOc1ccc(Cl)cc1CNc1cc(Cl)ccc1C
InChIInChI=1S/C17H15Cl2NO/c1-3-8-21-17-7-6-14(18)9-13(17)11-20-16-10-15(19)5-4-12(16)2/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyOJLYVDXXGDTPGU-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.93
Rot. Bonds5

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

5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline (PubChem CID 126123859) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
PubChem CID126123859
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
SMILESC#CCOc1ccc(Cl)cc1CNc1cc(Cl)ccc1C
InChIInChI=1S/C17H15Cl2NO/c1-3-8-21-17-7-6-14(18)9-13(17)11-20-16-10-15(19)5-4-12(16)2/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyOJLYVDXXGDTPGU-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.93
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-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline
CID 126122492
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126116588
N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline
CID 126116679
5-chloro-N-[(2-ethoxyphenyl)methyl]-2-methylaniline
CID 894349
5-chloro-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118257
N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 5217655
5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39394866
N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 39432260
5-chloro-2-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39432274
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126124035
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28968124

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline (CID 126123859) is 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline is C#CCOc1ccc(Cl)cc1CNc1cc(Cl)ccc1C.
What is the InChIKey of 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The InChIKey is OJLYVDXXGDTPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c1-3-8-21-17-7-6-14(18)9-13(17)11-20-16-10-15(19)5-4-12(16)2/h1,4-7,9-10,20H,8,11H2,2H3.
What are the key properties of 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline has a molecular weight of 320.22 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 126123859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).