N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine

C33H45NO2 — CID 54807874

IUPACN-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1ccc(OCCCc2ccccc2)cc1OCCCc1ccccc1
InChIInChI=1S/C33H45NO2/c1-2-3-4-5-6-13-24-34-28-31-22-23-32(35-25-14-20-29-16-9-7-10-17-29)27-33(31)36-26-15-21-30-18-11-8-12-19-30/h7-12,16-19,22-23,27,34H,2-6,13-15,20-21,24-26,28H2,1H3
InChIKeyGTMIBDSNHURRDE-UHFFFAOYSA-N
MW487.73 g/mol
LogP8.16
Rot. Bonds19

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

N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine (PubChem CID 54807874) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine.

Molecular Properties

Compound NameN-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
PubChem CID54807874
Molecular FormulaC33H45NO2
Molecular Weight487.73 g/mol
Exact Mass487.35
IUPAC NameN-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1ccc(OCCCc2ccccc2)cc1OCCCc1ccccc1
InChIInChI=1S/C33H45NO2/c1-2-3-4-5-6-13-24-34-28-31-22-23-32(35-25-14-20-29-16-9-7-10-17-29)27-33(31)36-26-15-21-30-18-11-8-12-19-30/h7-12,16-19,22-23,27,34H,2-6,13-15,20-21,24-26,28H2,1H3
InChIKeyGTMIBDSNHURRDE-UHFFFAOYSA-N
XLogP8.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 58.16
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-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]-2-phenylethanamine
CID 54804846
N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine
CID 54804457
N-[(2,4-dihexoxyphenyl)methyl]-1-phenylmethanamine
CID 54804143
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
N-[(2,4-dipentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804142
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
CID 171669194
N-[(2-propoxyphenyl)methyl]hexan-1-amine
CID 29221808
[2,4-bis(3-phenylpropoxy)phenyl]methanol
CID 54794890

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine?
The IUPAC name of N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine (CID 54807874) is N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine.
What is the SMILES notation for N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine?
The canonical SMILES for N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine is CCCCCCCCNCc1ccc(OCCCc2ccccc2)cc1OCCCc1ccccc1.
What is the InChIKey of N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine?
The InChIKey is GTMIBDSNHURRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO2/c1-2-3-4-5-6-13-24-34-28-31-22-23-32(35-25-14-20-29-16-9-7-10-17-29)27-33(31)36-26-15-21-30-18-11-8-12-19-30/h7-12,16-19,22-23,27,34H,2-6,13-15,20-21,24-26,28H2,1H3.
What are the key properties of N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine?
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine has a molecular weight of 487.73 g/mol, XLogP of 8.16, 19 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]octan-1-amine is sourced from PubChem (CID 54807874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).