tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate

C15H20N2O2 — CID 11425458

IUPACtert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate
SMILESC#CCN(NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O2/c1-6-11-17(13-9-7-12(2)8-10-13)16-14(18)19-15(3,4)5/h1,7-10H,11H2,2-5H3,(H,16,18)
InChIKeyBPGXSEIXXOPVEL-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate

tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate (PubChem CID 11425458) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate
PubChem CID11425458
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nametert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate
SMILESC#CCN(NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O2/c1-6-11-17(13-9-7-12(2)8-10-13)16-14(18)19-15(3,4)5/h1,7-10H,11H2,2-5H3,(H,16,18)
InChIKeyBPGXSEIXXOPVEL-UHFFFAOYSA-N
XLogP2.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10104993
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
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tert-butyl N,N-bis(4-methylphenyl)carbamate
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[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
CID 88874518
methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
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tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
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tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate
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tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
CID 102729509

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate?
The IUPAC name of tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate (CID 11425458) is tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate.
What is the SMILES notation for tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate?
The canonical SMILES for tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate is C#CCN(NC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate?
The InChIKey is BPGXSEIXXOPVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-6-11-17(13-9-7-12(2)8-10-13)16-14(18)19-15(3,4)5/h1,7-10H,11H2,2-5H3,(H,16,18).
What are the key properties of tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate?
tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate has a molecular weight of 260.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate is sourced from PubChem (CID 11425458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).