N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline

C27H31NO3 — CID 54801255

IUPACN-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
SMILESc1ccc(CCCOc2ccccc2NCc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C27H31NO3/c1-2-8-22(9-3-1)10-6-19-30-27-13-5-4-12-26(27)28-20-23-14-16-24(17-15-23)31-21-25-11-7-18-29-25/h1-5,8-9,12-17,25,28H,6-7,10-11,18-21H2
InChIKeyBLJBDILHIFJOFC-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.87
Rot. Bonds11

About N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline

N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline (PubChem CID 54801255) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
PubChem CID54801255
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC NameN-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
SMILESc1ccc(CCCOc2ccccc2NCc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C27H31NO3/c1-2-8-22(9-3-1)10-6-19-30-27-13-5-4-12-26(27)28-20-23-14-16-24(17-15-23)31-21-25-11-7-18-29-25/h1-5,8-9,12-17,25,28H,6-7,10-11,18-21H2
InChIKeyBLJBDILHIFJOFC-UHFFFAOYSA-N
XLogP5.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
CID 54799580
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-phenoxyacetamide
CID 42961546
N-benzyl-2-[2-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54829468
N-[[4-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801301
N-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801303
2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 46736222
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
2-[(4-benzylphenoxy)methyl]oxane
CID 173143012
2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 54798356
(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 120510718
N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-phenylpropanamide
CID 40638862
N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 4957999

Frequently Asked Questions

What is the IUPAC name of N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline?
The IUPAC name of N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline (CID 54801255) is N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline is c1ccc(CCCOc2ccccc2NCc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline?
The InChIKey is BLJBDILHIFJOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-2-8-22(9-3-1)10-6-19-30-27-13-5-4-12-26(27)28-20-23-14-16-24(17-15-23)31-21-25-11-7-18-29-25/h1-5,8-9,12-17,25,28H,6-7,10-11,18-21H2.
What are the key properties of N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline?
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline has a molecular weight of 417.55 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).