2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline

C14H19BrClNO — CID 107081245

IUPAC2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline
SMILESCN(CC1CCCCO1)c1cccc(Cl)c1CBr
InChIInChI=1S/C14H19BrClNO/c1-17(10-11-5-2-3-8-18-11)14-7-4-6-13(16)12(14)9-15/h4,6-7,11H,2-3,5,8-10H2,1H3
InChIKeyTZSOZLRNIVDABS-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.24
Rot. Bonds4

About 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline

2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline (PubChem CID 107081245) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline
PubChem CID107081245
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline
SMILESCN(CC1CCCCO1)c1cccc(Cl)c1CBr
InChIInChI=1S/C14H19BrClNO/c1-17(10-11-5-2-3-8-18-11)14-7-4-6-13(16)12(14)9-15/h4,6-7,11H,2-3,5,8-10H2,1H3
InChIKeyTZSOZLRNIVDABS-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-chloro-6-[methyl(oxan-2-ylmethyl)amino]phenyl]methanol
CID 61431905
[2-chloro-6-[methyl(oxolan-2-ylmethyl)amino]phenyl]methanol
CID 61432390
3-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61431824
2-(chloromethyl)-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432443
2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 61431770
3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]benzene-1,2-dicarbonitrile
CID 124889480
4-(2-aminoethyl)-2-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 81165783
2-fluoro-6-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 79522764
2-(1-aminoethyl)-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432188
3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline
CID 55222137
3-bromo-N-methyl-N-(oxan-2-ylmethyl)pyridin-4-amine
CID 104778194
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline?
The IUPAC name of 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline (CID 107081245) is 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline is CN(CC1CCCCO1)c1cccc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline?
The InChIKey is TZSOZLRNIVDABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-17(10-11-5-2-3-8-18-11)14-7-4-6-13(16)12(14)9-15/h4,6-7,11H,2-3,5,8-10H2,1H3.
What are the key properties of 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline?
2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline has a molecular weight of 332.67 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline is sourced from PubChem (CID 107081245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).