2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile

C15H22N2 — CID 115131135

IUPAC2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile
SMILESCc1cc(C(C)(C)C)ccc1CN(C)CC#N
InChIInChI=1S/C15H22N2/c1-12-10-14(15(2,3)4)7-6-13(12)11-17(5)9-8-16/h6-7,10H,9,11H2,1-5H3
InChIKeyPXFOVPIVRIAOSC-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.25
Rot. Bonds3

About 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile

2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile (PubChem CID 115131135) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile
PubChem CID115131135
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile
SMILESCc1cc(C(C)(C)C)ccc1CN(C)CC#N
InChIInChI=1S/C15H22N2/c1-12-10-14(15(2,3)4)7-6-13(12)11-17(5)9-8-16/h6-7,10H,9,11H2,1-5H3
InChIKeyPXFOVPIVRIAOSC-UHFFFAOYSA-N
XLogP3.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-methylphenyl)methyl-methylamino]acetonitrile
CID 84593114
1-N-[(4-tert-butyl-2-methylphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136058
N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172381
N'-[(4-tert-butyl-2-methylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 115205937
N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
2-(4-tert-butyl-2-methylphenyl)-N-ethyl-N-methylethanamine
CID 115259627
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
N'-[2-(4-tert-butyl-2-methylphenyl)ethyl]-N,N'-dimethylmethanediamine
CID 115227379
1-(4-tert-butyl-2-methylphenyl)-N-methylmethanamine;molecular hydrogen
CID 176703161
N-[(4-tert-butyl-2-methylphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 115151986
N'-[(4-tert-butyl-2-methylphenyl)methyl]-N'-methyloxamide
CID 115192000
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile (CID 115131135) is 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile is Cc1cc(C(C)(C)C)ccc1CN(C)CC#N.
What is the InChIKey of 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile?
The InChIKey is PXFOVPIVRIAOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12-10-14(15(2,3)4)7-6-13(12)11-17(5)9-8-16/h6-7,10H,9,11H2,1-5H3.
What are the key properties of 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile?
2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile has a molecular weight of 230.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 115131135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).