3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline

C15H21Cl2N — CID 55222137

IUPAC3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline
SMILESCN(CC1CCCCC1)c1cccc(Cl)c1CCl
InChIInChI=1S/C15H21Cl2N/c1-18(11-12-6-3-2-4-7-12)15-9-5-8-14(17)13(15)10-16/h5,8-9,12H,2-4,6-7,10-11H2,1H3
InChIKeyCPEVDAIAGBHNDW-UHFFFAOYSA-N
MW286.25 g/mol
LogP5.10
Rot. Bonds4

About 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline

3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline (PubChem CID 55222137) has the molecular formula C15H21Cl2N and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline
PubChem CID55222137
Molecular FormulaC15H21Cl2N
Molecular Weight286.25 g/mol
Exact Mass285.11
IUPAC Name3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline
SMILESCN(CC1CCCCC1)c1cccc(Cl)c1CCl
InChIInChI=1S/C15H21Cl2N/c1-18(11-12-6-3-2-4-7-12)15-9-5-8-14(17)13(15)10-16/h5,8-9,12H,2-4,6-7,10-11H2,1H3
InChIKeyCPEVDAIAGBHNDW-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.25
LogP ≤ 55.10
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

3-chloro-2-(chloromethyl)-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63713629
3-chloro-N-(cyclohexylmethyl)-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 63553038
3-chloro-N-(cyclohexylmethyl)-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 63552294
2-(2-aminobutyl)-3-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 63815860
3-chloro-N-(cyclobutylmethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 63552343
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63711397
3-chloro-2-(chloromethyl)-N-cyclopentyl-N-ethylaniline
CID 43541411
N-(cyclohexylmethyl)-2,3-difluoro-N-methylaniline
CID 66962258
[2-chloro-6-[methyl(oxan-2-ylmethyl)amino]phenyl]methanol
CID 61431905
3-chloro-2-[[cyclohexylmethyl(methyl)amino]methyl]aniline
CID 55242058
3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol
CID 82981120
[2-chloro-6-[methyl(oxolan-2-ylmethyl)amino]phenyl]methanol
CID 61432390

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline?
The IUPAC name of 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline (CID 55222137) is 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline?
The canonical SMILES for 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline is CN(CC1CCCCC1)c1cccc(Cl)c1CCl.
What is the InChIKey of 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline?
The InChIKey is CPEVDAIAGBHNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N/c1-18(11-12-6-3-2-4-7-12)15-9-5-8-14(17)13(15)10-16/h5,8-9,12H,2-4,6-7,10-11H2,1H3.
What are the key properties of 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline?
3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline has a molecular weight of 286.25 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline is sourced from PubChem (CID 55222137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).