2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol

C14H18N2O2 — CID 117368300

IUPAC2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol
SMILESCc1ccc(C2(N=C=O)CC2)c(O)c1CN(C)C
InChIInChI=1S/C14H18N2O2/c1-10-4-5-12(14(6-7-14)15-9-17)13(18)11(10)8-16(2)3/h4-5,18H,6-8H2,1-3H3
InChIKeyJGSPTGVSWFSROK-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.09
Rot. Bonds4

About 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol

2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol (PubChem CID 117368300) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol
PubChem CID117368300
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol
SMILESCc1ccc(C2(N=C=O)CC2)c(O)c1CN(C)C
InChIInChI=1S/C14H18N2O2/c1-10-4-5-12(14(6-7-14)15-9-17)13(18)11(10)8-16(2)3/h4-5,18H,6-8H2,1-3H3
InChIKeyJGSPTGVSWFSROK-UHFFFAOYSA-N
XLogP2.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol
CID 117368297
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
CID 117295523
2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid
CID 82392014
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol?
The IUPAC name of 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol (CID 117368300) is 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol?
The canonical SMILES for 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol is Cc1ccc(C2(N=C=O)CC2)c(O)c1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol?
The InChIKey is JGSPTGVSWFSROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-4-5-12(14(6-7-14)15-9-17)13(18)11(10)8-16(2)3/h4-5,18H,6-8H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol?
2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol has a molecular weight of 246.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol is sourced from PubChem (CID 117368300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).