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

C16H28N2 — CID 115196764

IUPAC1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
SMILESCc1ccc(C(C)(C)C)cc1CCNCC(C)N
InChIInChI=1S/C16H28N2/c1-12-6-7-15(16(3,4)5)10-14(12)8-9-18-11-13(2)17/h6-7,10,13,18H,8-9,11,17H2,1-5H3
InChIKeyQGTAEOCEAGDFMR-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.77
Rot. Bonds5

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

1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine (PubChem CID 115196764) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
PubChem CID115196764
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
SMILESCc1ccc(C(C)(C)C)cc1CCNCC(C)N
InChIInChI=1S/C16H28N2/c1-12-6-7-15(16(3,4)5)10-14(12)8-9-18-11-13(2)17/h6-7,10,13,18H,8-9,11,17H2,1-5H3
InChIKeyQGTAEOCEAGDFMR-UHFFFAOYSA-N
XLogP2.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.77
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

N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227143
[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol
CID 115224198
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
CID 115195966
2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol
CID 115120856
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
4-amino-1-(5-tert-butyl-2-methylphenyl)pentan-3-ol
CID 83935409
1-N-(4-tert-butyl-2-methylphenyl)propane-1,2-diamine
CID 115196315
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine?
The IUPAC name of 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine (CID 115196764) is 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine is Cc1ccc(C(C)(C)C)cc1CCNCC(C)N.
What is the InChIKey of 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine?
The InChIKey is QGTAEOCEAGDFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12-6-7-15(16(3,4)5)10-14(12)8-9-18-11-13(2)17/h6-7,10,13,18H,8-9,11,17H2,1-5H3.
What are the key properties of 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine?
1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine is sourced from PubChem (CID 115196764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).