(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'}

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Related Compounds

(4-amino-3,5-dimethylphenyl) carbamate
CID 175292870
(3,5-dimethyl-4-methylsulfanylphenyl) N-ethylcarbamate
CID 138394718
(1-propan-2-ylpyrazol-4-yl) N-prop-2-ynylcarbamate
CID 54404189
[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
CID 9229617
1-(2,4-dimethylphenyl)-3-prop-2-ynylurea
CID 97180603
3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid
CID 82306170
(3,5-dimethyl-4-methylsulfinylphenyl) N-methylcarbamate
CID 17521
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
(3-iodophenyl)methyl N-prop-2-ynylcarbamate
CID 19966578
2-amino-4-fluoro-N-prop-2-ynylbenzamide
CID 62074165
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
CID 8886180
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide
CID 54931313

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).