isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine

C14H17N3O2 — CID 174566912

IUPACisocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine
SMILESCc1c(C)c(C)c(C(N)N=C=O)c(CN=C=O)c1C
InChIInChI=1S/C14H17N3O2/c1-8-9(2)11(4)13(14(15)17-7-19)12(10(8)3)5-16-6-18/h14H,5,15H2,1-4H3
InChIKeyLRENOXGKGVZSSV-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.05
Rot. Bonds4

About isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine

isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine (PubChem CID 174566912) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine.

Molecular Properties

Compound Nameisocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine
PubChem CID174566912
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameisocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine
SMILESCc1c(C)c(C)c(C(N)N=C=O)c(CN=C=O)c1C
InChIInChI=1S/C14H17N3O2/c1-8-9(2)11(4)13(14(15)17-7-19)12(10(8)3)5-16-6-18/h14H,5,15H2,1-4H3
InChIKeyLRENOXGKGVZSSV-UHFFFAOYSA-N
XLogP2.05
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid
CID 174964080
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 117114761
6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol
CID 117393211
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204
1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
CID 117286923
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
CID 83402378
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
1,3-diisocyanato-2-methylpentane
CID 89195944
1,3-diisocyanatobutane
CID 22019922
1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene
CID 163837675

Frequently Asked Questions

What is the IUPAC name of isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine?
The IUPAC name of isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine (CID 174566912) is isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine.
What is the SMILES notation for isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine?
The canonical SMILES for isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine is Cc1c(C)c(C)c(C(N)N=C=O)c(CN=C=O)c1C.
What is the InChIKey of isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine?
The InChIKey is LRENOXGKGVZSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-9(2)11(4)13(14(15)17-7-19)12(10(8)3)5-16-6-18/h14H,5,15H2,1-4H3.
What are the key properties of isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine?
isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine has a molecular weight of 259.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanato-[2-(isocyanatomethyl)-3,4,5,6-tetramethylphenyl]methanamine is sourced from PubChem (CID 174566912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).