2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile

C16H21N3 — CID 59709115

IUPAC2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile
SMILES[C-]#[N+]C(C)(C)c1cc(CNC)cc(C(C)(C)C#N)c1
InChIInChI=1S/C16H21N3/c1-15(2,11-17)13-7-12(10-18-5)8-14(9-13)16(3,4)19-6/h7-9,18H,10H2,1-5H3
InChIKeyBHSIMMCQSOGYLC-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.36
Rot. Bonds4

About 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile

2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile (PubChem CID 59709115) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile
PubChem CID59709115
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile
SMILES[C-]#[N+]C(C)(C)c1cc(CNC)cc(C(C)(C)C#N)c1
InChIInChI=1S/C16H21N3/c1-15(2,11-17)13-7-12(10-18-5)8-14(9-13)16(3,4)19-6/h7-9,18H,10H2,1-5H3
InChIKeyBHSIMMCQSOGYLC-UHFFFAOYSA-N
XLogP3.36
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile (CID 59709115) is 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile is [C-]#[N+]C(C)(C)c1cc(CNC)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is BHSIMMCQSOGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-15(2,11-17)13-7-12(10-18-5)8-14(9-13)16(3,4)19-6/h7-9,18H,10H2,1-5H3.
What are the key properties of 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile?
2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 255.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-isocyanopropan-2-yl)-5-(methylaminomethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 59709115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).