N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine

C33H37NO2 — CID 54804846

IUPACN-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine
SMILESc1ccc(CCCOc2ccc(CNCCc3ccccc3)c(OCCCc3ccccc3)c2)cc1
InChIInChI=1S/C33H37NO2/c1-4-12-28(13-5-1)18-10-24-35-32-21-20-31(27-34-23-22-30-16-8-3-9-17-30)33(26-32)36-25-11-19-29-14-6-2-7-15-29/h1-9,12-17,20-21,26,34H,10-11,18-19,22-25,27H2
InChIKeyUZTOQBLLIIBYIH-UHFFFAOYSA-N
MW479.66 g/mol
LogP7.04
Rot. Bonds15

About N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine

N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine (PubChem CID 54804846) has the molecular formula C33H37NO2 and a molecular weight of 479.66 g/mol. Its IUPAC name is N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine
PubChem CID54804846
Molecular FormulaC33H37NO2
Molecular Weight479.66 g/mol
Exact Mass479.28
IUPAC NameN-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine
SMILESc1ccc(CCCOc2ccc(CNCCc3ccccc3)c(OCCCc3ccccc3)c2)cc1
InChIInChI=1S/C33H37NO2/c1-4-12-28(13-5-1)18-10-24-35-32-21-20-31(27-34-23-22-30-16-8-3-9-17-30)33(26-32)36-25-11-19-29-14-6-2-7-15-29/h1-9,12-17,20-21,26,34H,10-11,18-19,22-25,27H2
InChIKeyUZTOQBLLIIBYIH-UHFFFAOYSA-N
XLogP7.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 57.04
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-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine
CID 54804457
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
CID 54807874
[2,4-bis(3-phenylpropoxy)phenyl]methanol
CID 54794890
N-[(2,4-dipentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804142
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467
N-[(2,4-dihexoxyphenyl)methyl]-1-phenylmethanamine
CID 54804143
N-[(2,4-dipropoxyphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807495
N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 54803920
4-naphthalen-2-yloxy-N-(2-phenylethyl)butan-1-amine
CID 10064569
2-(3-phenylpropoxy)naphthalene
CID 13432986

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine (CID 54804846) is N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine is c1ccc(CCCOc2ccc(CNCCc3ccccc3)c(OCCCc3ccccc3)c2)cc1.
What is the InChIKey of N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine?
The InChIKey is UZTOQBLLIIBYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO2/c1-4-12-28(13-5-1)18-10-24-35-32-21-20-31(27-34-23-22-30-16-8-3-9-17-30)33(26-32)36-25-11-19-29-14-6-2-7-15-29/h1-9,12-17,20-21,26,34H,10-11,18-19,22-25,27H2.
What are the key properties of N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine?
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine has a molecular weight of 479.66 g/mol, XLogP of 7.04, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 54804846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).