1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine

C14H22ClN — CID 115263157

IUPAC1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
SMILESCc1ccc(C(C)(C)C)cc1CN(C)CCl
InChIInChI=1S/C14H22ClN/c1-11-6-7-13(14(2,3)4)8-12(11)9-16(5)10-15/h6-8H,9-10H2,1-5H3
InChIKeyRURMSEGIIXXTNZ-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.92
Rot. Bonds3

About 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine

1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine (PubChem CID 115263157) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
PubChem CID115263157
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
SMILESCc1ccc(C(C)(C)C)cc1CN(C)CCl
InChIInChI=1S/C14H22ClN/c1-11-6-7-13(14(2,3)4)8-12(11)9-16(5)10-15/h6-8H,9-10H2,1-5H3
InChIKeyRURMSEGIIXXTNZ-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119824
4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol
CID 115217659
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170095
2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 117039981
1-N-[(4-tert-butyl-2-methylphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136058
N'-[(4-tert-butyl-2-methylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 115205937
N-[(5-tert-butyl-2-methylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139147
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile
CID 115131135
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine (CID 115263157) is 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine is Cc1ccc(C(C)(C)C)cc1CN(C)CCl.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine?
The InChIKey is RURMSEGIIXXTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-11-6-7-13(14(2,3)4)8-12(11)9-16(5)10-15/h6-8H,9-10H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine?
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine has a molecular weight of 239.79 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine is sourced from PubChem (CID 115263157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).