methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate

C12H14N2O2 — CID 60813432

IUPACmethyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(C#CCN)cc1C
InChIInChI=1S/C12H14N2O2/c1-9-8-10(4-3-7-13)5-6-11(9)14-12(15)16-2/h5-6,8H,7,13H2,1-2H3,(H,14,15)
InChIKeyDUWZRQBHLGNVIN-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.48
Rot. Bonds1

About methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate

methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate (PubChem CID 60813432) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
PubChem CID60813432
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(C#CCN)cc1C
InChIInChI=1S/C12H14N2O2/c1-9-8-10(4-3-7-13)5-6-11(9)14-12(15)16-2/h5-6,8H,7,13H2,1-2H3,(H,14,15)
InChIKeyDUWZRQBHLGNVIN-UHFFFAOYSA-N
XLogP1.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813431
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide
CID 62589692
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propan-2-yloxyacetamide
CID 112603664
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-hydroxybenzamide
CID 60813882
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propoxyacetamide
CID 107940419
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
CID 60813543
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-propoxypropanamide
CID 62715476
4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide
CID 60821609
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]pyridine-2-carboxamide
CID 60813372
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide
CID 60814387

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate?
The IUPAC name of methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate (CID 60813432) is methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate?
The canonical SMILES for methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate is COC(=O)Nc1ccc(C#CCN)cc1C.
What is the InChIKey of methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate?
The InChIKey is DUWZRQBHLGNVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9-8-10(4-3-7-13)5-6-11(9)14-12(15)16-2/h5-6,8H,7,13H2,1-2H3,(H,14,15).
What are the key properties of methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate?
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate has a molecular weight of 218.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate is sourced from PubChem (CID 60813432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).