N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline

C25H29NO3 — CID 46736287

IUPACN-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
SMILESCCC(C)Oc1ccc(CNc2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C25H29NO3/c1-3-20(2)29-25-13-9-21(10-14-25)19-26-22-11-15-24(16-12-22)28-18-17-27-23-7-5-4-6-8-23/h4-16,20,26H,3,17-19H2,1-2H3
InChIKeyYSYAEDGSODQLKL-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.93
Rot. Bonds11

About N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline

N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline (PubChem CID 46736287) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
PubChem CID46736287
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC NameN-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
SMILESCCC(C)Oc1ccc(CNc2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C25H29NO3/c1-3-20(2)29-25-13-9-21(10-14-25)19-26-22-11-15-24(16-12-22)28-18-17-27-23-7-5-4-6-8-23/h4-16,20,26H,3,17-19H2,1-2H3
InChIKeyYSYAEDGSODQLKL-UHFFFAOYSA-N
XLogP5.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 54796354
N-[(4-methoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799583
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 29039678
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 54799891
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
CID 54801022
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799476

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline?
The IUPAC name of N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline (CID 46736287) is N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline.
What is the SMILES notation for N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline?
The canonical SMILES for N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline is CCC(C)Oc1ccc(CNc2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline?
The InChIKey is YSYAEDGSODQLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-3-20(2)29-25-13-9-21(10-14-25)19-26-22-11-15-24(16-12-22)28-18-17-27-23-7-5-4-6-8-23/h4-16,20,26H,3,17-19H2,1-2H3.
What are the key properties of N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline?
N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline has a molecular weight of 391.51 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline is sourced from PubChem (CID 46736287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).