N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine

C16H27NO3 — CID 54572902

IUPACN-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC(OCC)OCC)cc1
InChIInChI=1S/C16H27NO3/c1-4-11-17-12-14-7-9-15(10-8-14)20-13-16(18-5-2)19-6-3/h7-10,16-17H,4-6,11-13H2,1-3H3
InChIKeyZYOOYGKHKNLOBA-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.96
Rot. Bonds11

About N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine

N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine (PubChem CID 54572902) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine
PubChem CID54572902
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC NameN-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC(OCC)OCC)cc1
InChIInChI=1S/C16H27NO3/c1-4-11-17-12-14-7-9-15(10-8-14)20-13-16(18-5-2)19-6-3/h7-10,16-17H,4-6,11-13H2,1-3H3
InChIKeyZYOOYGKHKNLOBA-UHFFFAOYSA-N
XLogP2.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.96
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'}

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Related Compounds

1-(2,2-diethoxyethoxy)-4-ethylbenzene
CID 12661794
3-methyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol
CID 114249399
1-(2,2-diethoxyethoxy)-4-ethoxybenzene
CID 63629434
N-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]propan-1-amine
CID 62452923
2-methyl-3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43311872
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
N-[[4-[(4-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62450171
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
N-[(4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588362
N-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62453982
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 23397058

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine (CID 54572902) is N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCC(OCC)OCC)cc1.
What is the InChIKey of N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is ZYOOYGKHKNLOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-11-17-12-14-7-9-15(10-8-14)20-13-16(18-5-2)19-6-3/h7-10,16-17H,4-6,11-13H2,1-3H3.
What are the key properties of N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine?
N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 281.40 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 54572902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).