2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine

C17H29N — CID 116931857

IUPAC2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine
SMILESCCC(CNC)Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C17H29N/c1-7-14(12-18-6)11-15-8-9-16(10-13(15)2)17(3,4)5/h8-10,14,18H,7,11-12H2,1-6H3
InChIKeyLQKWAFJJQQNOGQ-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.08
Rot. Bonds5

About 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine

2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine (PubChem CID 116931857) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine
PubChem CID116931857
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine
SMILESCCC(CNC)Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C17H29N/c1-7-14(12-18-6)11-15-8-9-16(10-13(15)2)17(3,4)5/h8-10,14,18H,7,11-12H2,1-6H3
InChIKeyLQKWAFJJQQNOGQ-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-tert-butyl-2-methylphenyl)-N-methylmethanamine;molecular hydrogen
CID 176703161
2-[(2-bromo-5-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 62530745
1-amino-3-(4-tert-butyl-2-methylphenyl)propan-2-ol
CID 116859183
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
N'-[(5-tert-butyl-2-methylphenyl)methyl]-2-ethylpropane-1,3-diamine
CID 115251439
2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile
CID 115253828
2-ethyl-N-methyl-N'-[(2,4,5-trimethylphenyl)methyl]propane-1,3-diamine
CID 115255007
2-[(2-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpropan-1-amine
CID 114348813
2-[(5-fluoro-2-methylphenyl)methyl]-N-methylpentan-1-amine
CID 105374860
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
N'-[2-(4-tert-butyl-2-methylphenyl)ethyl]-N,N'-dimethylmethanediamine
CID 115227379

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine?
The IUPAC name of 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine (CID 116931857) is 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine is CCC(CNC)Cc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine?
The InChIKey is LQKWAFJJQQNOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-7-14(12-18-6)11-15-8-9-16(10-13(15)2)17(3,4)5/h8-10,14,18H,7,11-12H2,1-6H3.
What are the key properties of 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine?
2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 116931857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).