3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline

C13H19BrN2O2 — CID 115238841

IUPAC3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline
SMILESCOc1ccc(NCCC2COCCN2)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-17-13-3-2-10(8-12(13)14)15-5-4-11-9-18-7-6-16-11/h2-3,8,11,15-16H,4-7,9H2,1H3
InChIKeySYJDAWJBNKIGRJ-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.25
Rot. Bonds5

About 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline

3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline (PubChem CID 115238841) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline
PubChem CID115238841
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline
SMILESCOc1ccc(NCCC2COCCN2)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-17-13-3-2-10(8-12(13)14)15-5-4-11-9-18-7-6-16-11/h2-3,8,11,15-16H,4-7,9H2,1H3
InChIKeySYJDAWJBNKIGRJ-UHFFFAOYSA-N
XLogP2.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-methoxy-N-(morpholin-3-ylmethyl)aniline
CID 115237844
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-morpholin-3-ylethanamine
CID 115238945
N-[(2-methoxyphenyl)methyl]-2-morpholin-3-ylethanamine
CID 115238972
3-fluoro-4-methoxy-N-methyl-N-(2-morpholin-3-ylethyl)aniline
CID 115238903
3-[2-(4-methoxy-3-methylphenyl)ethyl]morpholine
CID 116928186
5-bromo-N-(2-morpholin-3-ylethyl)thiophen-2-amine
CID 115238840
3-[(5-fluoro-2-methoxyphenyl)methyl]morpholine
CID 82287541
3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 106950876
N-[(5-bromo-2-methoxyphenyl)methyl]-1-morpholin-3-ylmethanamine
CID 115238006
N-[(4-methoxyphenyl)methyl]-2-morpholin-3-ylethanamine
CID 115238941
2-methoxy-N-[[(3S)-morpholin-3-yl]methyl]aniline
CID 99962582
3-[(2-methoxy-5-methylphenyl)methyl]morpholine
CID 82286569

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline?
The IUPAC name of 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline (CID 115238841) is 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline is COc1ccc(NCCC2COCCN2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline?
The InChIKey is SYJDAWJBNKIGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-17-13-3-2-10(8-12(13)14)15-5-4-11-9-18-7-6-16-11/h2-3,8,11,15-16H,4-7,9H2,1H3.
What are the key properties of 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline?
3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline has a molecular weight of 315.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2-morpholin-3-ylethyl)aniline is sourced from PubChem (CID 115238841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).