1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid

C14H18N2O2 — CID 172795950

IUPAC1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid
SMILESC#CCC(N)N(C(=O)O)c1cc(C)c(C)c(C)c1
InChIInChI=1S/C14H18N2O2/c1-5-6-13(15)16(14(17)18)12-7-9(2)11(4)10(3)8-12/h1,7-8,13H,6,15H2,2-4H3,(H,17,18)
InChIKeyQEXXMKIYLFGKHT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.40
Rot. Bonds3

About 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid

1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid (PubChem CID 172795950) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid.

Molecular Properties

Compound Name1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid
PubChem CID172795950
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid
SMILESC#CCC(N)N(C(=O)O)c1cc(C)c(C)c(C)c1
InChIInChI=1S/C14H18N2O2/c1-5-6-13(15)16(14(17)18)12-7-9(2)11(4)10(3)8-12/h1,7-8,13H,6,15H2,2-4H3,(H,17,18)
InChIKeyQEXXMKIYLFGKHT-UHFFFAOYSA-N
XLogP2.40
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid?
The IUPAC name of 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid (CID 172795950) is 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid.
What is the SMILES notation for 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid?
The canonical SMILES for 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid is C#CCC(N)N(C(=O)O)c1cc(C)c(C)c(C)c1.
What is the InChIKey of 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid?
The InChIKey is QEXXMKIYLFGKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-5-6-13(15)16(14(17)18)12-7-9(2)11(4)10(3)8-12/h1,7-8,13H,6,15H2,2-4H3,(H,17,18).
What are the key properties of 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid?
1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid has a molecular weight of 246.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobut-3-ynyl-(3,4,5-trimethylphenyl)carbamic acid is sourced from PubChem (CID 172795950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).