2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline

C16H23BrClN — CID 114067889

IUPAC2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline
SMILESCN(c1c(Cl)cccc1CBr)C1CCC(C)(C)CC1
InChIInChI=1S/C16H23BrClN/c1-16(2)9-7-13(8-10-16)19(3)15-12(11-17)5-4-6-14(15)18/h4-6,13H,7-11H2,1-3H3
InChIKeyGRUILXXWKHOIRF-UHFFFAOYSA-N
MW344.72 g/mol
LogP5.64
Rot. Bonds3

About 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline

2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline (PubChem CID 114067889) has the molecular formula C16H23BrClN and a molecular weight of 344.72 g/mol. Its IUPAC name is 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline
PubChem CID114067889
Molecular FormulaC16H23BrClN
Molecular Weight344.72 g/mol
Exact Mass343.07
IUPAC Name2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline
SMILESCN(c1c(Cl)cccc1CBr)C1CCC(C)(C)CC1
InChIInChI=1S/C16H23BrClN/c1-16(2)9-7-13(8-10-16)19(3)15-12(11-17)5-4-6-14(15)18/h4-6,13H,7-11H2,1-3H3
InChIKeyGRUILXXWKHOIRF-UHFFFAOYSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.72
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-N-cyclopropyl-N-methylaniline
CID 54252168
N-[2-chloro-6-(chloromethyl)phenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 114067765
1-(bromomethyl)-3-chloro-2-(1-methylcyclopropyl)benzene
CID 118117376
2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline
CID 114067697
5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline
CID 114846780
3-chloro-2-N-(4-ethylcyclohexyl)-2-N-methylbenzene-1,2-diamine
CID 63402926
N-[1-(2-chlorophenyl)propan-2-yl]-3,3-dimethylcyclopentan-1-amine
CID 80693498
2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
CID 114064134
6-chloro-2-N-(4,4-dimethylcyclohexyl)-2-N-methylpyridine-2,3-diamine
CID 115474326
1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine
CID 114067681
5-chloro-N-(4,4-dimethylcyclohexyl)-N-methyl-4-(methylaminomethyl)pyridin-2-amine
CID 114926801
N-[(2,3-dichlorophenyl)methyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 11587945

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline (CID 114067889) is 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline is CN(c1c(Cl)cccc1CBr)C1CCC(C)(C)CC1.
What is the InChIKey of 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline?
The InChIKey is GRUILXXWKHOIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClN/c1-16(2)9-7-13(8-10-16)19(3)15-12(11-17)5-4-6-14(15)18/h4-6,13H,7-11H2,1-3H3.
What are the key properties of 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline?
2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline has a molecular weight of 344.72 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-chloro-N-(4,4-dimethylcyclohexyl)-N-methylaniline is sourced from PubChem (CID 114067889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).