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

C21H29NO2 — CID 54800030

IUPACN-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
SMILESCCCCOc1cccc(CNc2ccccc2OCC(C)C)c1
InChIInChI=1S/C21H29NO2/c1-4-5-13-23-19-10-8-9-18(14-19)15-22-20-11-6-7-12-21(20)24-16-17(2)3/h6-12,14,17,22H,4-5,13,15-16H2,1-3H3
InChIKeyBEGJGKCXYATUPO-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.51
Rot. Bonds10

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

N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline (PubChem CID 54800030) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
PubChem CID54800030
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
SMILESCCCCOc1cccc(CNc2ccccc2OCC(C)C)c1
InChIInChI=1S/C21H29NO2/c1-4-5-13-23-19-10-8-9-18(14-19)15-22-20-11-6-7-12-21(20)24-16-17(2)3/h6-12,14,17,22H,4-5,13,15-16H2,1-3H3
InChIKeyBEGJGKCXYATUPO-UHFFFAOYSA-N
XLogP5.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.51
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

2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54800051
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800021
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801331
N-[(3-butoxyphenyl)methyl]-2-methylaniline
CID 39369088
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54801278
3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074307
N-[[4-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801301
2-ethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54798124
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 39432297
N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
CID 54801132

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline (CID 54800030) is N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline is CCCCOc1cccc(CNc2ccccc2OCC(C)C)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline?
The InChIKey is BEGJGKCXYATUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-5-13-23-19-10-8-9-18(14-19)15-22-20-11-6-7-12-21(20)24-16-17(2)3/h6-12,14,17,22H,4-5,13,15-16H2,1-3H3.
What are the key properties of N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline?
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline has a molecular weight of 327.47 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline is sourced from PubChem (CID 54800030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).