2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine

C16H28N2 — CID 117039981

IUPAC2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine
SMILESCc1ccc(C(C)(C)C)cc1CN(C)C(C)CN
InChIInChI=1S/C16H28N2/c1-12-7-8-15(16(3,4)5)9-14(12)11-18(6)13(2)10-17/h7-9,13H,10-11,17H2,1-6H3
InChIKeyJIUNHXVSYMNSAQ-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.07
Rot. Bonds4

About 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine

2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine (PubChem CID 117039981) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine
PubChem CID117039981
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine
SMILESCc1ccc(C(C)(C)C)cc1CN(C)C(C)CN
InChIInChI=1S/C16H28N2/c1-12-7-8-15(16(3,4)5)9-14(12)11-18(6)13(2)10-17/h7-9,13H,10-11,17H2,1-6H3
InChIKeyJIUNHXVSYMNSAQ-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040108
3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119824
2-N-[(4-tert-butylphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 117039966
N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
1-amino-3-(5-tert-butyl-2-methylphenyl)propan-2-ol
CID 116859137
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
N'-[(5-tert-butyl-2-methylphenyl)methyl]-2-ethylpropane-1,3-diamine
CID 115251439
1-(5-tert-butyl-2-methylphenyl)-N,N,2-trimethylpropane-1,3-diamine
CID 116904659
1-(4-tert-butyl-2-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82496475
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170095
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138236

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine (CID 117039981) is 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine is Cc1ccc(C(C)(C)C)cc1CN(C)C(C)CN.
What is the InChIKey of 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine?
The InChIKey is JIUNHXVSYMNSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12-7-8-15(16(3,4)5)9-14(12)11-18(6)13(2)10-17/h7-9,13H,10-11,17H2,1-6H3.
What are the key properties of 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine?
2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 117039981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).