N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine

C32H35NO4 — CID 54804457

IUPACN-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine
SMILESc1ccc(CCCNCc2ccc(OCCOc3ccccc3)cc2OCCOc2ccccc2)cc1
InChIInChI=1S/C32H35NO4/c1-4-11-27(12-5-1)13-10-20-33-26-28-18-19-31(36-22-21-34-29-14-6-2-7-15-29)25-32(28)37-24-23-35-30-16-8-3-9-17-30/h1-9,11-12,14-19,25,33H,10,13,20-24,26H2
InChIKeyHWXBLQRFNNSRIW-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.32
Rot. Bonds16

About N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine

N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine (PubChem CID 54804457) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine
PubChem CID54804457
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC NameN-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine
SMILESc1ccc(CCCNCc2ccc(OCCOc3ccccc3)cc2OCCOc2ccccc2)cc1
InChIInChI=1S/C32H35NO4/c1-4-11-27(12-5-1)13-10-20-33-26-28-18-19-31(36-22-21-34-29-14-6-2-7-15-29)25-32(28)37-24-23-35-30-16-8-3-9-17-30/h1-9,11-12,14-19,25,33H,10,13,20-24,26H2
InChIKeyHWXBLQRFNNSRIW-UHFFFAOYSA-N
XLogP6.32
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine
CID 54804846
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
CID 54807874
N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 54803920
N-[(2,4-dipentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804142
[2,4-bis(3-phenylpropoxy)phenyl]methanol
CID 54794890
N-[(2,4-dihexoxyphenyl)methyl]-1-phenylmethanamine
CID 54804143
N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
N-[(2,4-dipropoxyphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807495
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine (CID 54804457) is N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine is c1ccc(CCCNCc2ccc(OCCOc3ccccc3)cc2OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine?
The InChIKey is HWXBLQRFNNSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4/c1-4-11-27(12-5-1)13-10-20-33-26-28-18-19-31(36-22-21-34-29-14-6-2-7-15-29)25-32(28)37-24-23-35-30-16-8-3-9-17-30/h1-9,11-12,14-19,25,33H,10,13,20-24,26H2.
What are the key properties of N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine?
N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine has a molecular weight of 497.64 g/mol, XLogP of 6.32, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 54804457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).