2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate

C10H19N3O3 — CID 134398370

IUPAC2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
SMILESCN(C)CCOC(=O)NCCCCN=C=O
InChIInChI=1S/C10H19N3O3/c1-13(2)7-8-16-10(15)12-6-4-3-5-11-9-14/h3-8H2,1-2H3,(H,12,15)
InChIKeyJELDMBARJCJOJM-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.39
Rot. Bonds8

About 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate

2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate (PubChem CID 134398370) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
PubChem CID134398370
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
SMILESCN(C)CCOC(=O)NCCCCN=C=O
InChIInChI=1S/C10H19N3O3/c1-13(2)7-8-16-10(15)12-6-4-3-5-11-9-14/h3-8H2,1-2H3,(H,12,15)
InChIKeyJELDMBARJCJOJM-UHFFFAOYSA-N
XLogP0.39
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
2-hydroxyethyl N-[4-(dimethylamino)butyl]carbamate
CID 79348724
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798
2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
CID 145055399
2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate
CID 129100124
2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90087702
N-(4-isocyanatobutyl)-2-methylprop-2-enamide
CID 87112156
[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate
CID 123541142

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate (CID 134398370) is 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate is CN(C)CCOC(=O)NCCCCN=C=O.
What is the InChIKey of 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate?
The InChIKey is JELDMBARJCJOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-13(2)7-8-16-10(15)12-6-4-3-5-11-9-14/h3-8H2,1-2H3,(H,12,15).
What are the key properties of 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate?
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate has a molecular weight of 229.28 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate is sourced from PubChem (CID 134398370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).