N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine

C14H19NO — CID 106225233

IUPACN-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1ccc(OC)c(C)c1
InChIInChI=1S/C14H19NO/c1-5-13(6-2)15-10-12-7-8-14(16-4)11(3)9-12/h1,7-9,13,15H,6,10H2,2-4H3
InChIKeyAKPRCXZAPHSRCI-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.51
Rot. Bonds5

About N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine

N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine (PubChem CID 106225233) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine
PubChem CID106225233
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC NameN-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1ccc(OC)c(C)c1
InChIInChI=1S/C14H19NO/c1-5-13(6-2)15-10-12-7-8-14(16-4)11(3)9-12/h1,7-9,13,15H,6,10H2,2-4H3
InChIKeyAKPRCXZAPHSRCI-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine (CID 106225233) is N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1ccc(OC)c(C)c1.
What is the InChIKey of N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine?
The InChIKey is AKPRCXZAPHSRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-5-13(6-2)15-10-12-7-8-14(16-4)11(3)9-12/h1,7-9,13,15H,6,10H2,2-4H3.
What are the key properties of N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine?
N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine has a molecular weight of 217.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 106225233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).