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

C14H18N2O2 — CID 62589692

IUPACN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(C#CCN)cc1C
InChIInChI=1S/C14H18N2O2/c1-11-10-12(4-3-8-15)5-6-13(11)16-14(17)7-9-18-2/h5-6,10H,7-9,15H2,1-2H3,(H,16,17)
InChIKeyWYMAKHDBVIOFLO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.28
Rot. Bonds4

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

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide (PubChem CID 62589692) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide
PubChem CID62589692
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(C#CCN)cc1C
InChIInChI=1S/C14H18N2O2/c1-11-10-12(4-3-8-15)5-6-13(11)16-14(17)7-9-18-2/h5-6,10H,7-9,15H2,1-2H3,(H,16,17)
InChIKeyWYMAKHDBVIOFLO-UHFFFAOYSA-N
XLogP1.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.28
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

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-propoxypropanamide
CID 62715476
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methoxypropanamide
CID 81292865
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propoxyacetamide
CID 107940419
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propan-2-yloxyacetamide
CID 112603664
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(furan-2-yl)propanamide
CID 60814390
3-ethoxy-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]propanamide
CID 55091695
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide
CID 60814387
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
CID 65160457
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-hydroxybenzamide
CID 60813882
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
CID 60813543

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide (CID 62589692) is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide is COCCC(=O)Nc1ccc(C#CCN)cc1C.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide?
The InChIKey is WYMAKHDBVIOFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-10-12(4-3-8-15)5-6-13(11)16-14(17)7-9-18-2/h5-6,10H,7-9,15H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide?
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide has a molecular weight of 246.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide is sourced from PubChem (CID 62589692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).