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

C12H17ClN2O — CID 30044459

IUPAC3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline
SMILESC[C@@H]1CN(c2c(N)cccc2Cl)C[C@@H](C)O1
InChIInChI=1S/C12H17ClN2O/c1-8-6-15(7-9(2)16-8)12-10(13)4-3-5-11(12)14/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9-/m1/s1
InChIKeyVEVCPFBEBOZXGK-RKDXNWHRSA-N
MW240.73 g/mol
LogP2.54
Rot. Bonds1

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

3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline (PubChem CID 30044459) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline
PubChem CID30044459
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline
SMILESC[C@@H]1CN(c2c(N)cccc2Cl)C[C@@H](C)O1
InChIInChI=1S/C12H17ClN2O/c1-8-6-15(7-9(2)16-8)12-10(13)4-3-5-11(12)14/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9-/m1/s1
InChIKeyVEVCPFBEBOZXGK-RKDXNWHRSA-N
XLogP2.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393056
3-amino-2-(2,6-dimethylmorpholin-4-yl)benzamide
CID 112577647
3-chloro-2-morpholin-4-ylaniline
CID 952393
3-chloro-2-piperidin-1-ylaniline;dihydrochloride
CID 53412034
(3R)-1-(2-amino-6-chlorophenyl)pyrrolidin-3-ol
CID 86323227
(3S)-1-(2-amino-6-chlorophenyl)pyrrolidin-3-ol
CID 86323226
5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]aniline
CID 28820003
3-chloro-2-(4-ethoxypiperidin-1-yl)aniline
CID 61220696
4-chloro-2-(2,6-dimethylmorpholin-4-yl)-5-fluoroaniline
CID 114088890
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]methanamine
CID 107105834
(3-amino-2-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957666
(2-amino-3-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 113331638

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline?
The IUPAC name of 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline (CID 30044459) is 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline.
What is the SMILES notation for 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline?
The canonical SMILES for 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline is C[C@@H]1CN(c2c(N)cccc2Cl)C[C@@H](C)O1.
What is the InChIKey of 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline?
The InChIKey is VEVCPFBEBOZXGK-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8-6-15(7-9(2)16-8)12-10(13)4-3-5-11(12)14/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline?
3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline has a molecular weight of 240.73 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]aniline is sourced from PubChem (CID 30044459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).