4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline

C14H21BrN2O — CID 82794478

IUPAC4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCN(CC1CCCOC1)c1ccc(CN)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-17(9-12-3-2-6-18-10-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,8-10,16H2,1H3
InChIKeyDGOUNJBRMATHEP-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.77
Rot. Bonds4

About 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline

4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline (PubChem CID 82794478) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
PubChem CID82794478
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCN(CC1CCCOC1)c1ccc(CN)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-17(9-12-3-2-6-18-10-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,8-10,16H2,1H3
InChIKeyDGOUNJBRMATHEP-UHFFFAOYSA-N
XLogP2.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline (CID 82794478) is 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline is CN(CC1CCCOC1)c1ccc(CN)cc1Br.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline?
The InChIKey is DGOUNJBRMATHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-17(9-12-3-2-6-18-10-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,8-10,16H2,1H3.
What are the key properties of 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline?
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline has a molecular weight of 313.24 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 82794478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).