2-butoxy-N-[(3-butoxyphenyl)methyl]aniline

C21H29NO2 — CID 54801697

IUPAC2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
SMILESCCCCOc1cccc(CNc2ccccc2OCCCC)c1
InChIInChI=1S/C21H29NO2/c1-3-5-14-23-19-11-9-10-18(16-19)17-22-20-12-7-8-13-21(20)24-15-6-4-2/h7-13,16,22H,3-6,14-15,17H2,1-2H3
InChIKeyDZYKQIWTTNYPJC-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.66
Rot. Bonds11

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

2-butoxy-N-[(3-butoxyphenyl)methyl]aniline (PubChem CID 54801697) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
PubChem CID54801697
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
SMILESCCCCOc1cccc(CNc2ccccc2OCCCC)c1
InChIInChI=1S/C21H29NO2/c1-3-5-14-23-19-11-9-10-18(16-19)17-22-20-12-7-8-13-21(20)24-15-6-4-2/h7-13,16,22H,3-6,14-15,17H2,1-2H3
InChIKeyDZYKQIWTTNYPJC-UHFFFAOYSA-N
XLogP5.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.66
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-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54801278
N-[(3-butoxyphenyl)methyl]-2-methylaniline
CID 39369088
2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54800051
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 39432297
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800021
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801331
N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
CID 54801229
3-[(2-propoxyanilino)methyl]phenol
CID 43682286

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline?
The IUPAC name of 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline (CID 54801697) is 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline?
The canonical SMILES for 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline is CCCCOc1cccc(CNc2ccccc2OCCCC)c1.
What is the InChIKey of 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline?
The InChIKey is DZYKQIWTTNYPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-5-14-23-19-11-9-10-18(16-19)17-22-20-12-7-8-13-21(20)24-15-6-4-2/h7-13,16,22H,3-6,14-15,17H2,1-2H3.
What are the key properties of 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline?
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline has a molecular weight of 327.47 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(3-butoxyphenyl)methyl]aniline is sourced from PubChem (CID 54801697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).