4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline

C25H28ClNO2 — CID 158081209

IUPAC4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline
SMILESCC(C)(C)c1ccc(Nc2ccc(Oc3ccc(OCCCCl)cc3)cc2)cc1
InChIInChI=1S/C25H28ClNO2/c1-25(2,3)19-5-7-20(8-6-19)27-21-9-11-23(12-10-21)29-24-15-13-22(14-16-24)28-18-4-17-26/h5-16,27H,4,17-18H2,1-3H3
InChIKeyWXRWNJMUGLCSAO-UHFFFAOYSA-N
MW409.96 g/mol
LogP7.53
Rot. Bonds8

About 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline

4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline (PubChem CID 158081209) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline
PubChem CID158081209
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline
SMILESCC(C)(C)c1ccc(Nc2ccc(Oc3ccc(OCCCCl)cc3)cc2)cc1
InChIInChI=1S/C25H28ClNO2/c1-25(2,3)19-5-7-20(8-6-19)27-21-9-11-23(12-10-21)29-24-15-13-22(14-16-24)28-18-4-17-26/h5-16,27H,4,17-18H2,1-3H3
InChIKeyWXRWNJMUGLCSAO-UHFFFAOYSA-N
XLogP7.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline
CID 23393376
1-tert-butyl-4-[2-(2-chloroethoxy)ethoxy]benzene
CID 63665426
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
1,4-bis(3-chloropropoxy)benzene
CID 20523958
4-(4-tert-butylphenoxy)-N-methylaniline
CID 83549428
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 121289647
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
N-tert-butyl-5-(4-tert-butylphenoxy)pentan-1-amine
CID 63497163

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline?
The IUPAC name of 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline (CID 158081209) is 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline.
What is the SMILES notation for 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline?
The canonical SMILES for 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline is CC(C)(C)c1ccc(Nc2ccc(Oc3ccc(OCCCCl)cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline?
The InChIKey is WXRWNJMUGLCSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-25(2,3)19-5-7-20(8-6-19)27-21-9-11-23(12-10-21)29-24-15-13-22(14-16-24)28-18-4-17-26/h5-16,27H,4,17-18H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline?
4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline has a molecular weight of 409.96 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline is sourced from PubChem (CID 158081209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).