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

C26H31NO2 — CID 54801331

IUPACN-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
SMILESCC(C)COc1cccc(CNc2ccccc2OCCCc2ccccc2)c1
InChIInChI=1S/C26H31NO2/c1-21(2)20-29-24-14-8-12-23(18-24)19-27-25-15-6-7-16-26(25)28-17-9-13-22-10-4-3-5-11-22/h3-8,10-12,14-16,18,21,27H,9,13,17,19-20H2,1-2H3
InChIKeyWHPCTLWNEXLWMK-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.35
Rot. Bonds11

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

N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline (PubChem CID 54801331) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
PubChem CID54801331
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
SMILESCC(C)COc1cccc(CNc2ccccc2OCCCc2ccccc2)c1
InChIInChI=1S/C26H31NO2/c1-21(2)20-29-24-14-8-12-23(18-24)19-27-25-15-6-7-16-26(25)28-17-9-13-22-10-4-3-5-11-22/h3-8,10-12,14-16,18,21,27H,9,13,17,19-20H2,1-2H3
InChIKeyWHPCTLWNEXLWMK-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801301
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800021
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54801278
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030
2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54800051
N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
CID 54801132
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54797603
2,5-dimethoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54796992
2,5-dimethyl-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39384043
N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
CID 54801229

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline (CID 54801331) is N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline is CC(C)COc1cccc(CNc2ccccc2OCCCc2ccccc2)c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline?
The InChIKey is WHPCTLWNEXLWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-21(2)20-29-24-14-8-12-23(18-24)19-27-25-15-6-7-16-26(25)28-17-9-13-22-10-4-3-5-11-22/h3-8,10-12,14-16,18,21,27H,9,13,17,19-20H2,1-2H3.
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline?
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(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]-2-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).