[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate

C14H17NO2 — CID 150441455

IUPAC[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
SMILESC#CCc1ccc(CC(C)(C)OC(N)=O)cc1
InChIInChI=1S/C14H17NO2/c1-4-5-11-6-8-12(9-7-11)10-14(2,3)17-13(15)16/h1,6-9H,5,10H2,2-3H3,(H2,15,16)
InChIKeyHLVXORZJHXQUFI-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.28
Rot. Bonds4

About [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate

[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate (PubChem CID 150441455) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
PubChem CID150441455
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
SMILESC#CCc1ccc(CC(C)(C)OC(N)=O)cc1
InChIInChI=1S/C14H17NO2/c1-4-5-11-6-8-12(9-7-11)10-14(2,3)17-13(15)16/h1,6-9H,5,10H2,2-3H3,(H2,15,16)
InChIKeyHLVXORZJHXQUFI-UHFFFAOYSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate (CID 150441455) is [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate is C#CCc1ccc(CC(C)(C)OC(N)=O)cc1.
What is the InChIKey of [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate?
The InChIKey is HLVXORZJHXQUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-5-11-6-8-12(9-7-11)10-14(2,3)17-13(15)16/h1,6-9H,5,10H2,2-3H3,(H2,15,16).
What are the key properties of [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate?
[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate has a molecular weight of 231.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate is sourced from PubChem (CID 150441455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).