4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline

C13H19ClN2O — CID 43169075

IUPAC4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
SMILESCC1CN(Cc2cc(N)ccc2Cl)CC(C)O1
InChIInChI=1S/C13H19ClN2O/c1-9-6-16(7-10(2)17-9)8-11-5-12(15)3-4-13(11)14/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyRPJFHWUQEPRLKR-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.53
Rot. Bonds2

About 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline

4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline (PubChem CID 43169075) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
PubChem CID43169075
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
SMILESCC1CN(Cc2cc(N)ccc2Cl)CC(C)O1
InChIInChI=1S/C13H19ClN2O/c1-9-6-16(7-10(2)17-9)8-11-5-12(15)3-4-13(11)14/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyRPJFHWUQEPRLKR-UHFFFAOYSA-N
XLogP2.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline?
The IUPAC name of 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline (CID 43169075) is 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline?
The canonical SMILES for 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline is CC1CN(Cc2cc(N)ccc2Cl)CC(C)O1.
What is the InChIKey of 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline?
The InChIKey is RPJFHWUQEPRLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-9-6-16(7-10(2)17-9)8-11-5-12(15)3-4-13(11)14/h3-5,9-10H,6-8,15H2,1-2H3.
What are the key properties of 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline?
4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline has a molecular weight of 254.76 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline is sourced from PubChem (CID 43169075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).