N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine

C21H29NO2 — CID 54804632

IUPACN-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine
SMILESCCOCCOc1ccc(C(C)NCCCc2ccccc2)cc1
InChIInChI=1S/C21H29NO2/c1-3-23-16-17-24-21-13-11-20(12-14-21)18(2)22-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22H,3,7,10,15-17H2,1-2H3
InChIKeyQHQJYARYWKGGGS-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.39
Rot. Bonds11

About N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine

N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine (PubChem CID 54804632) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine
PubChem CID54804632
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine
SMILESCCOCCOc1ccc(C(C)NCCCc2ccccc2)cc1
InChIInChI=1S/C21H29NO2/c1-3-23-16-17-24-21-13-11-20(12-14-21)18(2)22-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22H,3,7,10,15-17H2,1-2H3
InChIKeyQHQJYARYWKGGGS-UHFFFAOYSA-N
XLogP4.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 29042009
N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 155595556
N-[2-(4-ethoxyphenoxy)ethyl]-1-phenylethanamine
CID 112798597
N-ethyl-1-[4-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 43285904
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
3-phenyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 28646793
N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine
CID 21422403
N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43206881
N-(2-ethoxyethyl)-1-(4-phenylphenyl)ethanamine
CID 43403695
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine (CID 54804632) is N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine is CCOCCOc1ccc(C(C)NCCCc2ccccc2)cc1.
What is the InChIKey of N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine?
The InChIKey is QHQJYARYWKGGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-23-16-17-24-21-13-11-20(12-14-21)18(2)22-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22H,3,7,10,15-17H2,1-2H3.
What are the key properties of N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine?
N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 54804632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).