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

C26H31NO — CID 97301836

IUPACN-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
SMILESCCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C26H31NO/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/h4-17,25,27H,2-3,18-21H2,1H3
InChIKeyHWOSUOKSSDYEIL-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.81
Rot. Bonds11

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

N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine (PubChem CID 97301836) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
PubChem CID97301836
Molecular FormulaC26H31NO
Molecular Weight373.54 g/mol
Exact Mass373.24
IUPAC NameN-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
SMILESCCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C26H31NO/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/h4-17,25,27H,2-3,18-21H2,1H3
InChIKeyHWOSUOKSSDYEIL-UHFFFAOYSA-N
XLogP5.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine;2,4,5-trichlorophenol
CID 117066965
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-benzyltridecan-6-amine
CID 166644944
2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312708
(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945
(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine
CID 113498432
N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827685
2-N-benzylhexane-1,2-diamine
CID 65385282
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
N-[(4-butoxyphenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 43432860

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine (CID 97301836) is N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine is CCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine?
The InChIKey is HWOSUOKSSDYEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO/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/h4-17,25,27H,2-3,18-21H2,1H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine?
N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine has a molecular weight of 373.54 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine is sourced from PubChem (CID 97301836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).