(4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate

C12H14N2O2 — CID 174591659

IUPAC(4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)Oc1cc(C)c(N)c(C)c1
InChIInChI=1S/C12H14N2O2/c1-4-5-14-12(15)16-10-6-8(2)11(13)9(3)7-10/h1,6-7H,5,13H2,2-3H3,(H,14,15)
InChIKeyMVBWJUBQWQGJIH-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.61
Rot. Bonds2

About (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate

(4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate (PubChem CID 174591659) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name(4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate
PubChem CID174591659
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)Oc1cc(C)c(N)c(C)c1
InChIInChI=1S/C12H14N2O2/c1-4-5-14-12(15)16-10-6-8(2)11(13)9(3)7-10/h1,6-7H,5,13H2,2-3H3,(H,14,15)
InChIKeyMVBWJUBQWQGJIH-UHFFFAOYSA-N
XLogP1.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate?
The IUPAC name of (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate (CID 174591659) is (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate.
What is the SMILES notation for (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate?
The canonical SMILES for (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate is C#CCNC(=O)Oc1cc(C)c(N)c(C)c1.
What is the InChIKey of (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate?
The InChIKey is MVBWJUBQWQGJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-4-5-14-12(15)16-10-6-8(2)11(13)9(3)7-10/h1,6-7H,5,13H2,2-3H3,(H,14,15).
What are the key properties of (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate?
(4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate has a molecular weight of 218.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dimethylphenyl) N-prop-2-ynylcarbamate is sourced from PubChem (CID 174591659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).