N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline

C21H29NO — CID 39451770

IUPACN-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
SMILESCCCCOc1ccccc1CNc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29NO/c1-5-6-15-23-20-10-8-7-9-17(20)16-22-19-13-11-18(12-14-19)21(2,3)4/h7-14,22H,5-6,15-16H2,1-4H3
InChIKeyVDAIJJREVKLOFF-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.78
Rot. Bonds7

About N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline

N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline (PubChem CID 39451770) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline.

Molecular Properties

Compound NameN-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
PubChem CID39451770
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
SMILESCCCCOc1ccccc1CNc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29NO/c1-5-6-15-23-20-10-8-7-9-17(20)16-22-19-13-11-18(12-14-19)21(2,3)4/h7-14,22H,5-6,15-16H2,1-4H3
InChIKeyVDAIJJREVKLOFF-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39455772
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
CID 54796466
N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799867
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
4-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39357777
N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
CID 54799405
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
4-propan-2-yloxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39422587
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
N-[(2-heptoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847955
2-butoxy-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54801593

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline?
The IUPAC name of N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline (CID 39451770) is N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline.
What is the SMILES notation for N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline?
The canonical SMILES for N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline is CCCCOc1ccccc1CNc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline?
The InChIKey is VDAIJJREVKLOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-5-6-15-23-20-10-8-7-9-17(20)16-22-19-13-11-18(12-14-19)21(2,3)4/h7-14,22H,5-6,15-16H2,1-4H3.
What are the key properties of N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline?
N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline has a molecular weight of 311.47 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline is sourced from PubChem (CID 39451770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).