4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile

C20H28N2O — CID 58922218

IUPAC4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile
SMILESCCCC(C#N)CC(C)(CC)c1cccc(C(C)(C)N=C=O)c1
InChIInChI=1S/C20H28N2O/c1-6-9-16(14-21)13-20(5,7-2)18-11-8-10-17(12-18)19(3,4)22-15-23/h8,10-12,16H,6-7,9,13H2,1-5H3
InChIKeyOPVXBKJHGHJTOG-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.26
Rot. Bonds8

About 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile

4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile (PubChem CID 58922218) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile.

Molecular Properties

Compound Name4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile
PubChem CID58922218
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile
SMILESCCCC(C#N)CC(C)(CC)c1cccc(C(C)(C)N=C=O)c1
InChIInChI=1S/C20H28N2O/c1-6-9-16(14-21)13-20(5,7-2)18-11-8-10-17(12-18)19(3,4)22-15-23/h8,10-12,16H,6-7,9,13H2,1-5H3
InChIKeyOPVXBKJHGHJTOG-UHFFFAOYSA-N
XLogP5.26
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene
CID 89151196
1-bromo-3-(2-isocyanatopropan-2-yl)benzene
CID 21329846
1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
CID 160701489
1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene
CID 87530897
1,2-bis(2-isocyanatopropan-2-yl)benzene;propane
CID 161448729
3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 88854435
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid
CID 87222174
1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene
CID 140581530
isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene
CID 161075384
2-methyl-N-[2-[3-[2-(2-methylpropylideneamino)propan-2-yl]phenyl]propan-2-yl]propan-1-imine
CID 172559371
2-(3-tert-butylphenyl)butanenitrile
CID 139769184
1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
CID 87488596

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile?
The IUPAC name of 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile (CID 58922218) is 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile.
What is the SMILES notation for 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile?
The canonical SMILES for 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile is CCCC(C#N)CC(C)(CC)c1cccc(C(C)(C)N=C=O)c1.
What is the InChIKey of 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile?
The InChIKey is OPVXBKJHGHJTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-6-9-16(14-21)13-20(5,7-2)18-11-8-10-17(12-18)19(3,4)22-15-23/h8,10-12,16H,6-7,9,13H2,1-5H3.
What are the key properties of 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile?
4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile has a molecular weight of 312.46 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-isocyanatopropan-2-yl)phenyl]-4-methyl-2-propylhexanenitrile is sourced from PubChem (CID 58922218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).