3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline

C13H21BrN2O — CID 81059371

IUPAC3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
SMILESCC(C)OCCN(C)Cc1c(N)cccc1Br
InChIInChI=1S/C13H21BrN2O/c1-10(2)17-8-7-16(3)9-11-12(14)5-4-6-13(11)15/h4-6,10H,7-9,15H2,1-3H3
InChIKeyAZDDRRQDZKGUHC-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.89
Rot. Bonds6

About 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline

3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline (PubChem CID 81059371) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
PubChem CID81059371
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
SMILESCC(C)OCCN(C)Cc1c(N)cccc1Br
InChIInChI=1S/C13H21BrN2O/c1-10(2)17-8-7-16(3)9-11-12(14)5-4-6-13(11)15/h4-6,10H,7-9,15H2,1-3H3
InChIKeyAZDDRRQDZKGUHC-UHFFFAOYSA-N
XLogP2.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.89
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-bromo-6-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 82982903
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 54994947
5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81055796
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 55000472
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
6-[[methyl(2-propan-2-yloxyethyl)amino]methyl]pyridin-2-amine
CID 81074389
3-bromo-2-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526581
3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43349678
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059061
1-(2-aminophenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]ethanol
CID 81058667

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline?
The IUPAC name of 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline (CID 81059371) is 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline.
What is the SMILES notation for 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline?
The canonical SMILES for 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline is CC(C)OCCN(C)Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline?
The InChIKey is AZDDRRQDZKGUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(2)17-8-7-16(3)9-11-12(14)5-4-6-13(11)15/h4-6,10H,7-9,15H2,1-3H3.
What are the key properties of 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline?
3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline has a molecular weight of 301.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline is sourced from PubChem (CID 81059371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).