N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine

C16H26ClN — CID 115214949

IUPACN-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine
SMILESCc1cc(C(C)(C)C)cc(C)c1CN(C)CCCl
InChIInChI=1S/C16H26ClN/c1-12-9-14(16(3,4)5)10-13(2)15(12)11-18(6)8-7-17/h9-10H,7-8,11H2,1-6H3
InChIKeyDFNLNCFFCWHJBL-UHFFFAOYSA-N
MW267.84 g/mol
LogP4.27
Rot. Bonds4

About N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine

N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine (PubChem CID 115214949) has the molecular formula C16H26ClN and a molecular weight of 267.84 g/mol. Its IUPAC name is N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine
PubChem CID115214949
Molecular FormulaC16H26ClN
Molecular Weight267.84 g/mol
Exact Mass267.18
IUPAC NameN-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine
SMILESCc1cc(C(C)(C)C)cc(C)c1CN(C)CCCl
InChIInChI=1S/C16H26ClN/c1-12-9-14(16(3,4)5)10-13(2)15(12)11-18(6)8-7-17/h9-10H,7-8,11H2,1-6H3
InChIKeyDFNLNCFFCWHJBL-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.84
LogP ≤ 54.27
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-[(4-tert-butyl-2,6-dimethylphenyl)methyl-methylamino]propan-1-ol
CID 115216933
2-(2-chloroethoxy)-N-methyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 114242589
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686630
1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-dimethylurea
CID 115169248
3-chloro-N-methyl-N-[(2,3,5,6-tetramethylphenyl)methyl]propan-1-amine
CID 115215720
2,2-dimethyl-3-[methyl-[(2,4,6-trimethylphenyl)methyl]amino]propanoic acid
CID 115136607
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-propan-2-ylamino]ethanol
CID 60693669
N'-methyl-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine
CID 62543775
4-[methyl-[(2,4,6-trimethylphenyl)methyl]amino]butan-1-ol
CID 115217664
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
CID 115214945
2-[methyl-[(2,4,6-trimethylphenyl)methyl]amino]acetaldehyde
CID 115223050

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine?
The IUPAC name of N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine (CID 115214949) is N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine.
What is the SMILES notation for N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine?
The canonical SMILES for N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine is Cc1cc(C(C)(C)C)cc(C)c1CN(C)CCCl.
What is the InChIKey of N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine?
The InChIKey is DFNLNCFFCWHJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN/c1-12-9-14(16(3,4)5)10-13(2)15(12)11-18(6)8-7-17/h9-10H,7-8,11H2,1-6H3.
What are the key properties of N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine?
N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine has a molecular weight of 267.84 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-chloro-N-methylethanamine is sourced from PubChem (CID 115214949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).