4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline

C13H18ClNO — CID 62386096

IUPAC4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline
SMILESCc1cc(Cl)ccc1NCC1CCOCC1
InChIInChI=1S/C13H18ClNO/c1-10-8-12(14)2-3-13(10)15-9-11-4-6-16-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3
InChIKeyORPHTJSZBVMTQU-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.49
Rot. Bonds3

About 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline

4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline (PubChem CID 62386096) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline
PubChem CID62386096
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline
SMILESCc1cc(Cl)ccc1NCC1CCOCC1
InChIInChI=1S/C13H18ClNO/c1-10-8-12(14)2-3-13(10)15-9-11-4-6-16-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3
InChIKeyORPHTJSZBVMTQU-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline (CID 62386096) is 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline is Cc1cc(Cl)ccc1NCC1CCOCC1.
What is the InChIKey of 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline?
The InChIKey is ORPHTJSZBVMTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10-8-12(14)2-3-13(10)15-9-11-4-6-16-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3.
What are the key properties of 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline?
4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline has a molecular weight of 239.75 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62386096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).