5-(isocyanatomethyl)-N,N,2-trimethylaniline

C11H14N2O — CID 117114769

IUPAC5-(isocyanatomethyl)-N,N,2-trimethylaniline
SMILESCc1ccc(CN=C=O)cc1N(C)C
InChIInChI=1S/C11H14N2O/c1-9-4-5-10(7-12-8-14)6-11(9)13(2)3/h4-6H,7H2,1-3H3
InChIKeyKGUBSQMDWRTWLA-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.90
Rot. Bonds3

About 5-(isocyanatomethyl)-N,N,2-trimethylaniline

5-(isocyanatomethyl)-N,N,2-trimethylaniline (PubChem CID 117114769) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 5-(isocyanatomethyl)-N,N,2-trimethylaniline.

Molecular Properties

Compound Name5-(isocyanatomethyl)-N,N,2-trimethylaniline
PubChem CID117114769
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name5-(isocyanatomethyl)-N,N,2-trimethylaniline
SMILESCc1ccc(CN=C=O)cc1N(C)C
InChIInChI=1S/C11H14N2O/c1-9-4-5-10(7-12-8-14)6-11(9)13(2)3/h4-6H,7H2,1-3H3
InChIKeyKGUBSQMDWRTWLA-UHFFFAOYSA-N
XLogP1.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.90
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'}

Analyze 5-(isocyanatomethyl)-N,N,2-trimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene
CID 21225490
2-[3-(dimethylamino)-4-methylphenyl]acetonitrile
CID 115110978
2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine
CID 117411793
1-iodo-4-(isocyanatomethyl)benzene
CID 16744589
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
CID 117114762
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009
2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol
CID 117284995
7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 117292430
3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 838511
1-(isocyanatomethyl)-3-nitrosobenzene
CID 88911832
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanatomethyl)-N,N,2-trimethylaniline?
The IUPAC name of 5-(isocyanatomethyl)-N,N,2-trimethylaniline (CID 117114769) is 5-(isocyanatomethyl)-N,N,2-trimethylaniline.
What is the SMILES notation for 5-(isocyanatomethyl)-N,N,2-trimethylaniline?
The canonical SMILES for 5-(isocyanatomethyl)-N,N,2-trimethylaniline is Cc1ccc(CN=C=O)cc1N(C)C.
What is the InChIKey of 5-(isocyanatomethyl)-N,N,2-trimethylaniline?
The InChIKey is KGUBSQMDWRTWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-9-4-5-10(7-12-8-14)6-11(9)13(2)3/h4-6H,7H2,1-3H3.
What are the key properties of 5-(isocyanatomethyl)-N,N,2-trimethylaniline?
5-(isocyanatomethyl)-N,N,2-trimethylaniline has a molecular weight of 190.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanatomethyl)-N,N,2-trimethylaniline is sourced from PubChem (CID 117114769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).