methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate

C12H14N2O2 — CID 140557883

IUPACmethyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate
SMILESC#CCN(C)c1ccc(NC(=O)OC)cc1
InChIInChI=1S/C12H14N2O2/c1-4-9-14(2)11-7-5-10(6-8-11)13-12(15)16-3/h1,5-8H,9H2,2-3H3,(H,13,15)
InChIKeyYOMHVWDPNGWKNW-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.93
Rot. Bonds3

About methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate

methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate (PubChem CID 140557883) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate
PubChem CID140557883
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate
SMILESC#CCN(C)c1ccc(NC(=O)OC)cc1
InChIInChI=1S/C12H14N2O2/c1-4-9-14(2)11-7-5-10(6-8-11)13-12(15)16-3/h1,5-8H,9H2,2-3H3,(H,13,15)
InChIKeyYOMHVWDPNGWKNW-UHFFFAOYSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate (CID 140557883) is methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate is C#CCN(C)c1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate?
The InChIKey is YOMHVWDPNGWKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-4-9-14(2)11-7-5-10(6-8-11)13-12(15)16-3/h1,5-8H,9H2,2-3H3,(H,13,15).
What are the key properties of methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate?
methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate has a molecular weight of 218.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate is sourced from PubChem (CID 140557883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).