N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine

C16H28N2 — CID 115195966

IUPACN'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
SMILESCNCCNCCc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H28N2/c1-13-6-7-15(16(2,3)4)12-14(13)8-9-18-11-10-17-5/h6-7,12,17-18H,8-11H2,1-5H3
InChIKeyMDMCSGAREAZJEN-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.64
Rot. Bonds6

About N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine

N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine (PubChem CID 115195966) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
PubChem CID115195966
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
SMILESCNCCNCCc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H28N2/c1-13-6-7-15(16(2,3)4)12-14(13)8-9-18-11-10-17-5/h6-7,12,17-18H,8-11H2,1-5H3
InChIKeyMDMCSGAREAZJEN-UHFFFAOYSA-N
XLogP2.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227143
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol
CID 115224198
[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
CID 115196764
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]ethanesulfonamide
CID 110787933
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202149

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine (CID 115195966) is N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine is CNCCNCCc1cc(C(C)(C)C)ccc1C.
What is the InChIKey of N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine?
The InChIKey is MDMCSGAREAZJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13-6-7-15(16(2,3)4)12-14(13)8-9-18-11-10-17-5/h6-7,12,17-18H,8-11H2,1-5H3.
What are the key properties of N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine?
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 115195966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).