3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline

C14H23BrN2O2 — CID 55000472

IUPAC3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
SMILESCOCCN(Cc1c(N)cccc1Br)C(C)COC
InChIInChI=1S/C14H23BrN2O2/c1-11(10-19-3)17(7-8-18-2)9-12-13(15)5-4-6-14(12)16/h4-6,11H,7-10,16H2,1-3H3
InChIKeyBNEIJVJUSPZQQD-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.51
Rot. Bonds8

About 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline

3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline (PubChem CID 55000472) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
PubChem CID55000472
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
SMILESCOCCN(Cc1c(N)cccc1Br)C(C)COC
InChIInChI=1S/C14H23BrN2O2/c1-11(10-19-3)17(7-8-18-2)9-12-13(15)5-4-6-14(12)16/h4-6,11H,7-10,16H2,1-3H3
InChIKeyBNEIJVJUSPZQQD-UHFFFAOYSA-N
XLogP2.51
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 63747634
2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]pyridin-3-amine
CID 104739958
1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 54994947
3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059371
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
CID 61286809
3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446209
N-[(4-iodophenyl)methyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 65477533
N-ethyl-6-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]pyridin-2-amine
CID 79243744

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline (CID 55000472) is 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline is COCCN(Cc1c(N)cccc1Br)C(C)COC.
What is the InChIKey of 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The InChIKey is BNEIJVJUSPZQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-11(10-19-3)17(7-8-18-2)9-12-13(15)5-4-6-14(12)16/h4-6,11H,7-10,16H2,1-3H3.
What are the key properties of 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline has a molecular weight of 331.25 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 55000472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).