4-(diethylaminomethyl)-N-isocyanatoaniline

C12H17N3O — CID 87975277

IUPAC4-(diethylaminomethyl)-N-isocyanatoaniline
SMILESCCN(CC)Cc1ccc(NN=C=O)cc1
InChIInChI=1S/C12H17N3O/c1-3-15(4-2)9-11-5-7-12(8-6-11)14-13-10-16/h5-8,14H,3-4,9H2,1-2H3
InChIKeyNLOGODNXPZNJJP-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.19
Rot. Bonds6

About 4-(diethylaminomethyl)-N-isocyanatoaniline

4-(diethylaminomethyl)-N-isocyanatoaniline (PubChem CID 87975277) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-N-isocyanatoaniline.

Molecular Properties

Compound Name4-(diethylaminomethyl)-N-isocyanatoaniline
PubChem CID87975277
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-(diethylaminomethyl)-N-isocyanatoaniline
SMILESCCN(CC)Cc1ccc(NN=C=O)cc1
InChIInChI=1S/C12H17N3O/c1-3-15(4-2)9-11-5-7-12(8-6-11)14-13-10-16/h5-8,14H,3-4,9H2,1-2H3
InChIKeyNLOGODNXPZNJJP-UHFFFAOYSA-N
XLogP2.19
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-N-isocyanatoaniline?
The IUPAC name of 4-(diethylaminomethyl)-N-isocyanatoaniline (CID 87975277) is 4-(diethylaminomethyl)-N-isocyanatoaniline.
What is the SMILES notation for 4-(diethylaminomethyl)-N-isocyanatoaniline?
The canonical SMILES for 4-(diethylaminomethyl)-N-isocyanatoaniline is CCN(CC)Cc1ccc(NN=C=O)cc1.
What is the InChIKey of 4-(diethylaminomethyl)-N-isocyanatoaniline?
The InChIKey is NLOGODNXPZNJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-15(4-2)9-11-5-7-12(8-6-11)14-13-10-16/h5-8,14H,3-4,9H2,1-2H3.
What are the key properties of 4-(diethylaminomethyl)-N-isocyanatoaniline?
4-(diethylaminomethyl)-N-isocyanatoaniline has a molecular weight of 219.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-N-isocyanatoaniline is sourced from PubChem (CID 87975277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).