N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine

C19H25NO2 — CID 10780510

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine
SMILESCc1ccc(OCCNCCCOc2ccccc2)cc1C
InChIInChI=1S/C19H25NO2/c1-16-9-10-19(15-17(16)2)22-14-12-20-11-6-13-21-18-7-4-3-5-8-18/h3-5,7-10,15,20H,6,11-14H2,1-2H3
InChIKeyKXVOVPCKFATOKG-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.74
Rot. Bonds9

About N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine

N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine (PubChem CID 10780510) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine
PubChem CID10780510
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine
SMILESCc1ccc(OCCNCCCOc2ccccc2)cc1C
InChIInChI=1S/C19H25NO2/c1-16-9-10-19(15-17(16)2)22-14-12-20-11-6-13-21-18-7-4-3-5-8-18/h3-5,7-10,15,20H,6,11-14H2,1-2H3
InChIKeyKXVOVPCKFATOKG-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-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-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine (CID 10780510) is N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine is Cc1ccc(OCCNCCCOc2ccccc2)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine?
The InChIKey is KXVOVPCKFATOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-16-9-10-19(15-17(16)2)22-14-12-20-11-6-13-21-18-7-4-3-5-8-18/h3-5,7-10,15,20H,6,11-14H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine?
N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine has a molecular weight of 299.41 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 10780510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).