2,6-dichloro-4-(3-phenylbutylamino)phenol

C16H17Cl2NO — CID 107679289

IUPAC2,6-dichloro-4-(3-phenylbutylamino)phenol
SMILESCC(CCNc1cc(Cl)c(O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H17Cl2NO/c1-11(12-5-3-2-4-6-12)7-8-19-13-9-14(17)16(20)15(18)10-13/h2-6,9-11,19-20H,7-8H2,1H3
InChIKeyDLRXIGVKZUYKQQ-UHFFFAOYSA-N
MW310.22 g/mol
LogP5.30
Rot. Bonds5

About 2,6-dichloro-4-(3-phenylbutylamino)phenol

2,6-dichloro-4-(3-phenylbutylamino)phenol (PubChem CID 107679289) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-phenylbutylamino)phenol.

Molecular Properties

Compound Name2,6-dichloro-4-(3-phenylbutylamino)phenol
PubChem CID107679289
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name2,6-dichloro-4-(3-phenylbutylamino)phenol
SMILESCC(CCNc1cc(Cl)c(O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H17Cl2NO/c1-11(12-5-3-2-4-6-12)7-8-19-13-9-14(17)16(20)15(18)10-13/h2-6,9-11,19-20H,7-8H2,1H3
InChIKeyDLRXIGVKZUYKQQ-UHFFFAOYSA-N
XLogP5.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.22
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-N-(3-phenylbutyl)aniline
CID 65469702
4-bromo-2,6-dichloro-N-(3-phenylbutyl)aniline
CID 63425134
4-N-(3-phenylbutyl)benzene-1,2,4-triamine
CID 106750765
3-fluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 63422940
4-methoxy-N-(3-phenylbutyl)aniline
CID 15317290
3,5-dichloro-6-hydrazinyl-N-(3-phenylbutyl)pyridin-2-amine
CID 102762003
2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
CID 115554911
2-chloro-5-methoxy-N-(3-phenylbutyl)aniline
CID 63453629
N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 63490378
2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine
CID 62986800
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81377419
2,5-difluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 103584755

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-phenylbutylamino)phenol?
The IUPAC name of 2,6-dichloro-4-(3-phenylbutylamino)phenol (CID 107679289) is 2,6-dichloro-4-(3-phenylbutylamino)phenol.
What is the SMILES notation for 2,6-dichloro-4-(3-phenylbutylamino)phenol?
The canonical SMILES for 2,6-dichloro-4-(3-phenylbutylamino)phenol is CC(CCNc1cc(Cl)c(O)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2,6-dichloro-4-(3-phenylbutylamino)phenol?
The InChIKey is DLRXIGVKZUYKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c1-11(12-5-3-2-4-6-12)7-8-19-13-9-14(17)16(20)15(18)10-13/h2-6,9-11,19-20H,7-8H2,1H3.
What are the key properties of 2,6-dichloro-4-(3-phenylbutylamino)phenol?
2,6-dichloro-4-(3-phenylbutylamino)phenol has a molecular weight of 310.22 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-phenylbutylamino)phenol is sourced from PubChem (CID 107679289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).