N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine

C22H31NO2 — CID 155595556

IUPACN-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine
SMILESCCOc1cc(OCC)cc(C(C)NCCCCc2ccccc2)c1
InChIInChI=1S/C22H31NO2/c1-4-24-21-15-20(16-22(17-21)25-5-2)18(3)23-14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-18,23H,4-5,9-10,13-14H2,1-3H3
InChIKeyRNAMYZQJIQGFNW-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.16
Rot. Bonds11

About N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine

N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine (PubChem CID 155595556) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine
PubChem CID155595556
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine
SMILESCCOc1cc(OCC)cc(C(C)NCCCCc2ccccc2)c1
InChIInChI=1S/C22H31NO2/c1-4-24-21-15-20(16-22(17-21)25-5-2)18(3)23-14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-18,23H,4-5,9-10,13-14H2,1-3H3
InChIKeyRNAMYZQJIQGFNW-UHFFFAOYSA-N
XLogP5.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.16
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-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893847
1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride
CID 175217360
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277
N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine
CID 54804632
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 29042009
N-[1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 18357750
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893840
N-methyl-N'-[1-[3-(3-phenylpropoxy)phenyl]ethyl]propane-1,3-diamine
CID 21422403
N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
CID 99695653
4-phenyl-N-[(1S)-1-pyridin-3-ylethyl]butan-1-amine
CID 104893867
3-phenyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 28646793

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine (CID 155595556) is N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine is CCOc1cc(OCC)cc(C(C)NCCCCc2ccccc2)c1.
What is the InChIKey of N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine?
The InChIKey is RNAMYZQJIQGFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-4-24-21-15-20(16-22(17-21)25-5-2)18(3)23-14-10-9-13-19-11-7-6-8-12-19/h6-8,11-12,15-18,23H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine?
N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine has a molecular weight of 341.50 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 155595556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).