3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine

C16H27NO3 — CID 81094197

IUPAC3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine
SMILESCCOC(CCNCCCOc1ccccc1)OCC
InChIInChI=1S/C16H27NO3/c1-3-18-16(19-4-2)11-13-17-12-8-14-20-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3
InChIKeySCAQICYYTIUEAZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.83
Rot. Bonds12

About 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine

3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine (PubChem CID 81094197) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine
PubChem CID81094197
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine
SMILESCCOC(CCNCCCOc1ccccc1)OCC
InChIInChI=1S/C16H27NO3/c1-3-18-16(19-4-2)11-13-17-12-8-14-20-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3
InChIKeySCAQICYYTIUEAZ-UHFFFAOYSA-N
XLogP2.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-diethoxy-N-(3-phenoxypropyl)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

Related Compounds

N-(2-phenoxyethyl)-3-propan-2-yloxypropan-1-amine
CID 60691183
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
4-chloro-N-(3-phenoxypropyl)pentan-1-amine
CID 106122013
7-methyl-N-(3-phenoxypropyl)octan-1-amine
CID 103604921
1-(2,2-diethoxyethyl)-3-(3-phenoxypropyl)urea
CID 108883305
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
N'-(2-methylpropyl)-N-(3-phenoxypropyl)ethane-1,2-diamine
CID 113405493
3-chloro-N-(2-phenoxyethyl)butan-1-amine
CID 65024522
3-(2-phenoxyethoxy)-N-propylpropan-1-amine
CID 55133853
4-(3-phenoxypropylamino)butanenitrile
CID 60696999
N-ethyl-5-phenoxypentan-1-amine
CID 54394184
3-(2-methoxyethoxy)-N-(3-phenoxypropyl)propan-1-amine
CID 103605643

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine?
The IUPAC name of 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine (CID 81094197) is 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine.
What is the SMILES notation for 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine?
The canonical SMILES for 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine is CCOC(CCNCCCOc1ccccc1)OCC.
What is the InChIKey of 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine?
The InChIKey is SCAQICYYTIUEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-18-16(19-4-2)11-13-17-12-8-14-20-15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3.
What are the key properties of 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine?
3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine has a molecular weight of 281.40 g/mol, XLogP of 2.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine is sourced from PubChem (CID 81094197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).