4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline

C25H37NO2 — CID 54855693

IUPAC4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
SMILESCCCCOc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C25H37NO2/c1-6-7-16-27-23-13-11-22(12-14-23)26-19-25(4,5)15-8-17-28-24-18-20(2)9-10-21(24)3/h9-14,18,26H,6-8,15-17,19H2,1-5H3
InChIKeyLTQPJTCHZNUNOA-UHFFFAOYSA-N
MW383.58 g/mol
LogP6.78
Rot. Bonds12

About 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline

4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline (PubChem CID 54855693) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline.

Molecular Properties

Compound Name4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
PubChem CID54855693
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
SMILESCCCCOc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C25H37NO2/c1-6-7-16-27-23-13-11-22(12-14-23)26-19-25(4,5)15-8-17-28-24-18-20(2)9-10-21(24)3/h9-14,18,26H,6-8,15-17,19H2,1-5H3
InChIKeyLTQPJTCHZNUNOA-UHFFFAOYSA-N
XLogP6.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
CID 54855614
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855832
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
CID 54855433
3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
CID 54855580
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide
CID 54784310
1,4-dimethyl-2-pentoxybenzene
CID 59184214
2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
CID 178183376
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
4-butoxy-N-butylaniline
CID 15112153
N-[2-(2,5-dimethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
CID 54800205
N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855583

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline?
The IUPAC name of 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline (CID 54855693) is 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline.
What is the SMILES notation for 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline?
The canonical SMILES for 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline is CCCCOc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline?
The InChIKey is LTQPJTCHZNUNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2/c1-6-7-16-27-23-13-11-22(12-14-23)26-19-25(4,5)15-8-17-28-24-18-20(2)9-10-21(24)3/h9-14,18,26H,6-8,15-17,19H2,1-5H3.
What are the key properties of 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline?
4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline has a molecular weight of 383.58 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline is sourced from PubChem (CID 54855693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).