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

C13H19BrN2O — CID 114048476

IUPAC2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
SMILESCC1(C)CN(Cc2cccc(N)c2Br)CCO1
InChIInChI=1S/C13H19BrN2O/c1-13(2)9-16(6-7-17-13)8-10-4-3-5-11(15)12(10)14/h3-5H,6-9,15H2,1-2H3
InChIKeyXLMIHZCAOIVYDV-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.64
Rot. Bonds2

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

2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline (PubChem CID 114048476) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
PubChem CID114048476
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
SMILESCC1(C)CN(Cc2cccc(N)c2Br)CCO1
InChIInChI=1S/C13H19BrN2O/c1-13(2)9-16(6-7-17-13)8-10-4-3-5-11(15)12(10)14/h3-5H,6-9,15H2,1-2H3
InChIKeyXLMIHZCAOIVYDV-UHFFFAOYSA-N
XLogP2.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.64
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

2,2-dimethyl-4-(naphthalen-1-ylmethyl)morpholine
CID 55649204
[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
CID 54970678
2-bromo-5-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 115557043
4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methylaniline
CID 43592942
4-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]phenol
CID 82976791
4-(2,3-dihydro-1H-indol-7-ylmethyl)-2,2-dimethylmorpholine
CID 113277982
4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline
CID 112750999
4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione
CID 114048525
4-[(2-bromo-3-methylphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 165487496
3-[(2,2-dimethylmorpholin-4-yl)methyl]-N-ethylpyridin-2-amine
CID 62470276
N-[2-[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]ethyl]cyclopropanamine
CID 115463777
1-(2-aminophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethanol
CID 62265085

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline (CID 114048476) is 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline is CC1(C)CN(Cc2cccc(N)c2Br)CCO1.
What is the InChIKey of 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline?
The InChIKey is XLMIHZCAOIVYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-13(2)9-16(6-7-17-13)8-10-4-3-5-11(15)12(10)14/h3-5H,6-9,15H2,1-2H3.
What are the key properties of 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline?
2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline has a molecular weight of 299.21 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline is sourced from PubChem (CID 114048476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).