5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline

C18H17Cl2NO2 — CID 126116588

IUPAC5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
SMILESC#CCOc1c(Cl)cc(CNc2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C18H17Cl2NO2/c1-4-7-23-18-15(20)8-13(9-17(18)22-3)11-21-16-10-14(19)6-5-12(16)2/h1,5-6,8-10,21H,7,11H2,2-3H3
InChIKeyANSIGOWUUZIDDZ-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.93
Rot. Bonds6

About 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline

5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline (PubChem CID 126116588) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
PubChem CID126116588
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
SMILESC#CCOc1c(Cl)cc(CNc2cc(Cl)ccc2C)cc1OC
InChIInChI=1S/C18H17Cl2NO2/c1-4-7-23-18-15(20)8-13(9-17(18)22-3)11-21-16-10-14(19)6-5-12(16)2/h1,5-6,8-10,21H,7,11H2,2-3H3
InChIKeyANSIGOWUUZIDDZ-UHFFFAOYSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 5217655
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859
2-[2-chloro-4-[(5-chloro-2-methylanilino)methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126258088
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 126127380
5-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126115586
5-chloro-N-[(3,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 29040909
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline (CID 126116588) is 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline is C#CCOc1c(Cl)cc(CNc2cc(Cl)ccc2C)cc1OC.
What is the InChIKey of 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The InChIKey is ANSIGOWUUZIDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-4-7-23-18-15(20)8-13(9-17(18)22-3)11-21-16-10-14(19)6-5-12(16)2/h1,5-6,8-10,21H,7,11H2,2-3H3.
What are the key properties of 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline has a molecular weight of 350.25 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 126116588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).