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

C16H22N2O2 — CID 62715474

IUPACN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide
SMILESCCCOCCC(=O)Nc1ccc(C#CCN)c(C)c1
InChIInChI=1S/C16H22N2O2/c1-3-10-20-11-8-16(19)18-15-7-6-14(5-4-9-17)13(2)12-15/h6-7,12H,3,8-11,17H2,1-2H3,(H,18,19)
InChIKeyJCBQDUPTYSXLSJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.06
Rot. Bonds6

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

N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide (PubChem CID 62715474) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide
PubChem CID62715474
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide
SMILESCCCOCCC(=O)Nc1ccc(C#CCN)c(C)c1
InChIInChI=1S/C16H22N2O2/c1-3-10-20-11-8-16(19)18-15-7-6-14(5-4-9-17)13(2)12-15/h6-7,12H,3,8-11,17H2,1-2H3,(H,18,19)
InChIKeyJCBQDUPTYSXLSJ-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-methylphenyl]-3-pyrazol-1-ylpropanamide
CID 60804474
N-(4-methyl-3-sulfamoylphenyl)-3-propoxypropanamide
CID 62716850
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-3-methoxypropanamide
CID 62590421
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide
CID 60804470
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]octanamide
CID 60803124
N-(3-amino-4-ethylphenyl)-3-propoxypropanamide
CID 62688579
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-3-propoxypropanamide
CID 65483564
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 62588428
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]propanamide
CID 60803467
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide
CID 54922812

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide (CID 62715474) is N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide is CCCOCCC(=O)Nc1ccc(C#CCN)c(C)c1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide?
The InChIKey is JCBQDUPTYSXLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-10-20-11-8-16(19)18-15-7-6-14(5-4-9-17)13(2)12-15/h6-7,12H,3,8-11,17H2,1-2H3,(H,18,19).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide?
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide has a molecular weight of 274.36 g/mol, XLogP of 2.06, 6 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)-3-methylphenyl]-3-propoxypropanamide is sourced from PubChem (CID 62715474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).