N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine

C18H23NO — CID 122574299

IUPACN-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine
SMILESCc1cccc(C)c1OCCCNCc1ccccc1
InChIInChI=1S/C18H23NO/c1-15-8-6-9-16(2)18(15)20-13-7-12-19-14-17-10-4-3-5-11-17/h3-6,8-11,19H,7,12-14H2,1-2H3
InChIKeyKDHCVYZPUVRFIJ-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.86
Rot. Bonds7

About N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine

N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine (PubChem CID 122574299) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine
PubChem CID122574299
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC NameN-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine
SMILESCc1cccc(C)c1OCCCNCc1ccccc1
InChIInChI=1S/C18H23NO/c1-15-8-6-9-16(2)18(15)20-13-7-12-19-14-17-10-4-3-5-11-17/h3-6,8-11,19H,7,12-14H2,1-2H3
InChIKeyKDHCVYZPUVRFIJ-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-3-(2,6-dimethylphenoxy)propan-1-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-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine (CID 122574299) is N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine is Cc1cccc(C)c1OCCCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine?
The InChIKey is KDHCVYZPUVRFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-15-8-6-9-16(2)18(15)20-13-7-12-19-14-17-10-4-3-5-11-17/h3-6,8-11,19H,7,12-14H2,1-2H3.
What are the key properties of N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine?
N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine has a molecular weight of 269.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,6-dimethylphenoxy)propan-1-amine is sourced from PubChem (CID 122574299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).