5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline

C14H19BrClNO — CID 63712784

IUPAC5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCN(CC1CCCOC1)c1cc(Br)ccc1CCl
InChIInChI=1S/C14H19BrClNO/c1-17(9-11-3-2-6-18-10-11)14-7-13(15)5-4-12(14)8-16/h4-5,7,11H,2-3,6,8-10H2,1H3
InChIKeyVRFUKFVHKRWDEE-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.05
Rot. Bonds4

About 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline

5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline (PubChem CID 63712784) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline
PubChem CID63712784
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCN(CC1CCCOC1)c1cc(Br)ccc1CCl
InChIInChI=1S/C14H19BrClNO/c1-17(9-11-3-2-6-18-10-11)14-7-13(15)5-4-12(14)8-16/h4-5,7,11H,2-3,6,8-10H2,1H3
InChIKeyVRFUKFVHKRWDEE-UHFFFAOYSA-N
XLogP4.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
5-chloro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 114851430
5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 63865534
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 107532389
2-(chloromethyl)-6-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 114067848
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 82794478
5-bromo-N-(cyclohexylmethyl)-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 63553037
1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
CID 63711363
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842
3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
CID 106949377
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726969
5-bromo-N-(cyclohexylmethyl)-2-(ethylaminomethyl)-N-methylaniline
CID 63552851

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline (CID 63712784) is 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline is CN(CC1CCCOC1)c1cc(Br)ccc1CCl.
What is the InChIKey of 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline?
The InChIKey is VRFUKFVHKRWDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-17(9-11-3-2-6-18-10-11)14-7-13(15)5-4-12(14)8-16/h4-5,7,11H,2-3,6,8-10H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline?
5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline has a molecular weight of 332.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 63712784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).