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

C26H31NO2 — CID 54801132

IUPACN-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
SMILESCC(C)COc1cccc(CNc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C26H31NO2/c1-21(2)20-29-26-12-6-10-23(18-26)19-27-24-13-15-25(16-14-24)28-17-7-11-22-8-4-3-5-9-22/h3-6,8-10,12-16,18,21,27H,7,11,17,19-20H2,1-2H3
InChIKeyJFLXCGSCBUXQRA-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.35
Rot. Bonds11

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

N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline (PubChem CID 54801132) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
PubChem CID54801132
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
SMILESCC(C)COc1cccc(CNc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C26H31NO2/c1-21(2)20-29-26-12-6-10-23(18-26)19-27-24-13-15-25(16-14-24)28-17-7-11-22-8-4-3-5-9-22/h3-6,8-10,12-16,18,21,27H,7,11,17,19-20H2,1-2H3
InChIKeyJFLXCGSCBUXQRA-UHFFFAOYSA-N
XLogP6.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801331
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
2-[4-(2-methylpropoxy)anilino]-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 54820471
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800021
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801275
N-[[4-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801301
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline (CID 54801132) is N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline is CC(C)COc1cccc(CNc2ccc(OCCCc3ccccc3)cc2)c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline?
The InChIKey is JFLXCGSCBUXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-21(2)20-29-26-12-6-10-23(18-26)19-27-24-13-15-25(16-14-24)28-17-7-11-22-8-4-3-5-9-22/h3-6,8-10,12-16,18,21,27H,7,11,17,19-20H2,1-2H3.
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline?
N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline has a molecular weight of 389.54 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).