2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline

C13H18ClNO — CID 115929925

IUPAC2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline
SMILESCOCC(Nc1cc(C)ccc1Cl)C1CC1
InChIInChI=1S/C13H18ClNO/c1-9-3-6-11(14)12(7-9)15-13(8-16-2)10-4-5-10/h3,6-7,10,13,15H,4-5,8H2,1-2H3
InChIKeyCYMZSMCFGQGPRL-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.49
Rot. Bonds5

About 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline

2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline (PubChem CID 115929925) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline
PubChem CID115929925
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline
SMILESCOCC(Nc1cc(C)ccc1Cl)C1CC1
InChIInChI=1S/C13H18ClNO/c1-9-3-6-11(14)12(7-9)15-13(8-16-2)10-4-5-10/h3,6-7,10,13,15H,4-5,8H2,1-2H3
InChIKeyCYMZSMCFGQGPRL-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline?
The IUPAC name of 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline (CID 115929925) is 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline.
What is the SMILES notation for 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline?
The canonical SMILES for 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline is COCC(Nc1cc(C)ccc1Cl)C1CC1.
What is the InChIKey of 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline?
The InChIKey is CYMZSMCFGQGPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-3-6-11(14)12(7-9)15-13(8-16-2)10-4-5-10/h3,6-7,10,13,15H,4-5,8H2,1-2H3.
What are the key properties of 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline?
2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline has a molecular weight of 239.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyclopropyl-2-methoxyethyl)-5-methylaniline is sourced from PubChem (CID 115929925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).