2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile

C15H22N2 — CID 115131196

IUPAC2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
SMILESCc1ccc(C(C)(C)C)cc1CCNCC#N
InChIInChI=1S/C15H22N2/c1-12-5-6-14(15(2,3)4)11-13(12)7-9-17-10-8-16/h5-6,11,17H,7,9-10H2,1-4H3
InChIKeyBCDLDNREFQJJOA-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.95
Rot. Bonds4

About 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile

2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile (PubChem CID 115131196) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
PubChem CID115131196
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
SMILESCc1ccc(C(C)(C)C)cc1CCNCC#N
InChIInChI=1S/C15H22N2/c1-12-5-6-14(15(2,3)4)11-13(12)7-9-17-10-8-16/h5-6,11,17H,7,9-10H2,1-4H3
InChIKeyBCDLDNREFQJJOA-UHFFFAOYSA-N
XLogP2.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
CID 115195966
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
CID 115196764
2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131487
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]ethanesulfonamide
CID 110787933
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile?
The IUPAC name of 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile (CID 115131196) is 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile is Cc1ccc(C(C)(C)C)cc1CCNCC#N.
What is the InChIKey of 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile?
The InChIKey is BCDLDNREFQJJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12-5-6-14(15(2,3)4)11-13(12)7-9-17-10-8-16/h5-6,11,17H,7,9-10H2,1-4H3.
What are the key properties of 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile?
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile has a molecular weight of 230.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile is sourced from PubChem (CID 115131196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).