3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline

C13H19BrN2O — CID 60790715

IUPAC3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline
SMILESCCC1COCCN1Cc1ccc(N)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-2-12-9-17-6-5-16(12)8-10-3-4-11(15)7-13(10)14/h3-4,7,12H,2,5-6,8-9,15H2,1H3
InChIKeyPCKGWJZKKJNKJM-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.64
Rot. Bonds3

About 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline

3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline (PubChem CID 60790715) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline
PubChem CID60790715
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline
SMILESCCC1COCCN1Cc1ccc(N)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-2-12-9-17-6-5-16(12)8-10-3-4-11(15)7-13(10)14/h3-4,7,12H,2,5-6,8-9,15H2,1H3
InChIKeyPCKGWJZKKJNKJM-UHFFFAOYSA-N
XLogP2.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine
CID 54971347
3-[(3-ethylmorpholin-4-yl)methyl]aniline
CID 43611627
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylmorpholine
CID 65326745
4-[(3-bromothiophen-2-yl)methyl]-3-ethylmorpholine
CID 55208223
(3S)-4-benzyl-3-ethylmorpholine
CID 54501252
4-[(3-ethylmorpholin-4-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483402
5-[(3-ethylmorpholin-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295011
1-[3-[(3-ethylmorpholin-4-yl)methyl]-4-methoxyphenyl]ethanamine
CID 60860565
2-[(3-ethylmorpholin-4-yl)methyl]-4-fluorobenzoic acid
CID 114014611
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine
CID 43613129
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
CID 102725473

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline (CID 60790715) is 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline is CCC1COCCN1Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline?
The InChIKey is PCKGWJZKKJNKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-2-12-9-17-6-5-16(12)8-10-3-4-11(15)7-13(10)14/h3-4,7,12H,2,5-6,8-9,15H2,1H3.
What are the key properties of 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline?
3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline has a molecular weight of 299.21 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline is sourced from PubChem (CID 60790715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).