N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline

C25H29NO3 — CID 54799934

IUPACN-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
SMILESCCCCOc1cccc(CNc2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C25H29NO3/c1-2-3-16-27-25-11-7-8-21(19-25)20-26-22-12-14-24(15-13-22)29-18-17-28-23-9-5-4-6-10-23/h4-15,19,26H,2-3,16-18,20H2,1H3
InChIKeyBOSYOFWEVOEDPN-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.94
Rot. Bonds12

About N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline

N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline (PubChem CID 54799934) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
PubChem CID54799934
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC NameN-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
SMILESCCCCOc1cccc(CNc2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C25H29NO3/c1-2-3-16-27-25-11-7-8-21(19-25)20-26-22-12-14-24(15-13-22)29-18-17-28-23-9-5-4-6-10-23/h4-15,19,26H,2-3,16-18,20H2,1H3
InChIKeyBOSYOFWEVOEDPN-UHFFFAOYSA-N
XLogP5.94
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.94
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

4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916
N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
CID 54801132
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline (CID 54799934) is N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline is CCCCOc1cccc(CNc2ccc(OCCOc3ccccc3)cc2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline?
The InChIKey is BOSYOFWEVOEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-2-3-16-27-25-11-7-8-21(19-25)20-26-22-12-14-24(15-13-22)29-18-17-28-23-9-5-4-6-10-23/h4-15,19,26H,2-3,16-18,20H2,1H3.
What are the key properties of N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline?
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline has a molecular weight of 391.51 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline is sourced from PubChem (CID 54799934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).