4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline

C13H16N2O3 — CID 117373591

IUPAC4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
SMILESCOc1cc(C2(N=C=O)CCC2)cc(OC)c1N
InChIInChI=1S/C13H16N2O3/c1-17-10-6-9(7-11(18-2)12(10)14)13(15-8-16)4-3-5-13/h6-7H,3-5,14H2,1-2H3
InChIKeyGZQGQSLTCPDFHY-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.00
Rot. Bonds4

About 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline

4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline (PubChem CID 117373591) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline.

Molecular Properties

Compound Name4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
PubChem CID117373591
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
SMILESCOc1cc(C2(N=C=O)CCC2)cc(OC)c1N
InChIInChI=1S/C13H16N2O3/c1-17-10-6-9(7-11(18-2)12(10)14)13(15-8-16)4-3-5-13/h6-7H,3-5,14H2,1-2H3
InChIKeyGZQGQSLTCPDFHY-UHFFFAOYSA-N
XLogP2.00
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117496184
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
CID 84798870
1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
CID 117315387
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline?
The IUPAC name of 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline (CID 117373591) is 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline.
What is the SMILES notation for 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline?
The canonical SMILES for 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline is COc1cc(C2(N=C=O)CCC2)cc(OC)c1N.
What is the InChIKey of 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline?
The InChIKey is GZQGQSLTCPDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-10-6-9(7-11(18-2)12(10)14)13(15-8-16)4-3-5-13/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline?
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline has a molecular weight of 248.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline is sourced from PubChem (CID 117373591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).