N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline

C21H29NO3 — CID 54801022

IUPACN-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
SMILESCCCCOc1ccc(CNc2ccc(OCCOCC)cc2)cc1
InChIInChI=1S/C21H29NO3/c1-3-5-14-24-20-10-6-18(7-11-20)17-22-19-8-12-21(13-9-19)25-16-15-23-4-2/h6-13,22H,3-5,14-17H2,1-2H3
InChIKeyJVRXXCFSVUDSJA-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.89
Rot. Bonds12

About N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline

N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline (PubChem CID 54801022) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
PubChem CID54801022
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC NameN-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
SMILESCCCCOc1ccc(CNc2ccc(OCCOCC)cc2)cc1
InChIInChI=1S/C21H29NO3/c1-3-5-14-24-20-10-6-18(7-11-20)17-22-19-8-12-21(13-9-19)25-16-15-23-4-2/h6-13,22H,3-5,14-17H2,1-2H3
InChIKeyJVRXXCFSVUDSJA-UHFFFAOYSA-N
XLogP4.89
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.89
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-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-butoxyphenyl)methyl]-4-iodoaniline
CID 28975640
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
4-(2-ethoxyethoxy)-N-ethylaniline
CID 54801151
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
2-(2-ethoxyethoxy)-N-[(4-heptoxyphenyl)methyl]aniline
CID 54801750

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline (CID 54801022) is N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline is CCCCOc1ccc(CNc2ccc(OCCOCC)cc2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline?
The InChIKey is JVRXXCFSVUDSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-5-14-24-20-10-6-18(7-11-20)17-22-19-8-12-21(13-9-19)25-16-15-23-4-2/h6-13,22H,3-5,14-17H2,1-2H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline?
N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline has a molecular weight of 343.47 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline is sourced from PubChem (CID 54801022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).