N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol

C32H34Cl3NO2 — CID 117066965

IUPACN-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol
SMILESCCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1.Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C26H31NO.C6H3Cl3O/c1-2-3-18-28-26-16-14-24(15-17-26)21-27-25(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23;7-3-1-5(9)6(10)2-4(3)8/h4-17,25,27H,2-3,18-21H2,1H3;1-2,10H
InChIKeyJSRMDZYHNBTMKO-UHFFFAOYSA-N
MW570.99 g/mol
LogP9.16
Rot. Bonds11

About N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol

N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol (PubChem CID 117066965) has the molecular formula C32H34Cl3NO2 and a molecular weight of 570.99 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol
PubChem CID117066965
Molecular FormulaC32H34Cl3NO2
Molecular Weight570.99 g/mol
Exact Mass569.17
IUPAC NameN-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol
SMILESCCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1.Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C26H31NO.C6H3Cl3O/c1-2-3-18-28-26-16-14-24(15-17-26)21-27-25(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23;7-3-1-5(9)6(10)2-4(3)8/h4-17,25,27H,2-3,18-21H2,1H3;1-2,10H
InChIKeyJSRMDZYHNBTMKO-UHFFFAOYSA-N
XLogP9.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.99
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
CID 97301836
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482
2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312708
(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945
2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol
CID 63010391
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-benzyltridecan-6-amine
CID 166644944
1,4-dibutoxybenzene;phenol
CID 174756360
(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
CID 120511738
N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
CID 79008350
1-phenyl-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 79008837

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol (CID 117066965) is N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol is CCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1.Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol?
The InChIKey is JSRMDZYHNBTMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO.C6H3Cl3O/c1-2-3-18-28-26-16-14-24(15-17-26)21-27-25(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23;7-3-1-5(9)6(10)2-4(3)8/h4-17,25,27H,2-3,18-21H2,1H3;1-2,10H.
What are the key properties of N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol?
N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol has a molecular weight of 570.99 g/mol, XLogP of 9.16, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol is sourced from PubChem (CID 117066965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).