2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline

C15H23BrN2O — CID 114879593

IUPAC2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline
SMILESCOCCN(c1cccc(Br)c1CN)C(C)C1CC1
InChIInChI=1S/C15H23BrN2O/c1-11(12-6-7-12)18(8-9-19-2)15-5-3-4-14(16)13(15)10-17/h3-5,11-12H,6-10,17H2,1-2H3
InChIKeyIVIISMLBOJIQKA-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.16
Rot. Bonds7

About 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline

2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline (PubChem CID 114879593) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline.

Molecular Properties

Compound Name2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline
PubChem CID114879593
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline
SMILESCOCCN(c1cccc(Br)c1CN)C(C)C1CC1
InChIInChI=1S/C15H23BrN2O/c1-11(12-6-7-12)18(8-9-19-2)15-5-3-4-14(16)13(15)10-17/h3-5,11-12H,6-10,17H2,1-2H3
InChIKeyIVIISMLBOJIQKA-UHFFFAOYSA-N
XLogP3.16
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline?
The IUPAC name of 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline (CID 114879593) is 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline.
What is the SMILES notation for 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline?
The canonical SMILES for 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline is COCCN(c1cccc(Br)c1CN)C(C)C1CC1.
What is the InChIKey of 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline?
The InChIKey is IVIISMLBOJIQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11(12-6-7-12)18(8-9-19-2)15-5-3-4-14(16)13(15)10-17/h3-5,11-12H,6-10,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline?
2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline has a molecular weight of 327.27 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline is sourced from PubChem (CID 114879593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).