4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline

C16H25BrN2O — CID 82968663

IUPAC4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline
SMILESCNC(C)c1cc(Br)ccc1N(C)CC1CCOCC1
InChIInChI=1S/C16H25BrN2O/c1-12(18-2)15-10-14(17)4-5-16(15)19(3)11-13-6-8-20-9-7-13/h4-5,10,12-13,18H,6-9,11H2,1-3H3
InChIKeyXVMJREAQRYVTMT-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.59
Rot. Bonds5

About 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline

4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline (PubChem CID 82968663) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline
PubChem CID82968663
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline
SMILESCNC(C)c1cc(Br)ccc1N(C)CC1CCOCC1
InChIInChI=1S/C16H25BrN2O/c1-12(18-2)15-10-14(17)4-5-16(15)19(3)11-13-6-8-20-9-7-13/h4-5,10,12-13,18H,6-9,11H2,1-3H3
InChIKeyXVMJREAQRYVTMT-UHFFFAOYSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(cyclopentylmethyl)-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 82968938
2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63711350
4-bromo-N-(1-cyclopropylethyl)-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 82972503
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-prop-2-enylaniline
CID 82968195
3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol
CID 114230292
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 78948266
N-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-N-methyloxolan-3-amine
CID 82967908
5-bromo-N-cyclopropyl-N-(cyclopropylmethyl)-2-[1-(methylamino)ethyl]aniline
CID 82968388
5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 114063599
5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 63707524
N-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-N-methyloxan-4-amine
CID 43611306
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline (CID 82968663) is 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline is CNC(C)c1cc(Br)ccc1N(C)CC1CCOCC1.
What is the InChIKey of 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline?
The InChIKey is XVMJREAQRYVTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12(18-2)15-10-14(17)4-5-16(15)19(3)11-13-6-8-20-9-7-13/h4-5,10,12-13,18H,6-9,11H2,1-3H3.
What are the key properties of 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline?
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline has a molecular weight of 341.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 82968663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).