5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline

C16H23Cl2N — CID 114846780

IUPAC5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline
SMILESCN(c1cc(Cl)ccc1CCl)C1CCC(C)(C)CC1
InChIInChI=1S/C16H23Cl2N/c1-16(2)8-6-14(7-9-16)19(3)15-10-13(18)5-4-12(15)11-17/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyPTLBHBYEPBTABL-UHFFFAOYSA-N
MW300.27 g/mol
LogP5.48
Rot. Bonds3

About 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline

5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline (PubChem CID 114846780) has the molecular formula C16H23Cl2N and a molecular weight of 300.27 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline
PubChem CID114846780
Molecular FormulaC16H23Cl2N
Molecular Weight300.27 g/mol
Exact Mass299.12
IUPAC Name5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline
SMILESCN(c1cc(Cl)ccc1CCl)C1CCC(C)(C)CC1
InChIInChI=1S/C16H23Cl2N/c1-16(2)8-6-14(7-9-16)19(3)15-10-13(18)5-4-12(15)11-17/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyPTLBHBYEPBTABL-UHFFFAOYSA-N
XLogP5.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.27
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline 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

N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine
CID 114846425
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine
CID 114860719
2-(aminomethyl)-N-(4,4-dimethylcyclohexyl)-5-methoxy-N-methylaniline
CID 81299543
5-chloro-2-(chloromethyl)-N,N-bis(cyclopropylmethyl)aniline
CID 114846715
2-(2-aminopropyl)-5-chloro-N-(4-ethylcyclohexyl)-N-methylaniline
CID 114861531
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
5-chloro-2-(ethylaminomethyl)-N-(4-ethylcyclohexyl)-N-methylaniline
CID 114849309
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908
2-(aminomethyl)-4-chloro-N-cyclopropyl-N-methylaniline
CID 62493641
[5-chloro-2-[cyclopropyl(methyl)amino]phenyl]methanol
CID 114845206

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline?
The IUPAC name of 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline (CID 114846780) is 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline?
The canonical SMILES for 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline is CN(c1cc(Cl)ccc1CCl)C1CCC(C)(C)CC1.
What is the InChIKey of 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline?
The InChIKey is PTLBHBYEPBTABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N/c1-16(2)8-6-14(7-9-16)19(3)15-10-13(18)5-4-12(15)11-17/h4-5,10,14H,6-9,11H2,1-3H3.
What are the key properties of 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline?
5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline has a molecular weight of 300.27 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline is sourced from PubChem (CID 114846780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).