4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine

C14H21Cl2NO — CID 63459397

IUPAC4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(Oc1cc(Cl)cc(Cl)c1)C(C)(C)C
InChIInChI=1S/C14H21Cl2NO/c1-5-12(17)13(14(2,3)4)18-11-7-9(15)6-10(16)8-11/h6-8,12-13H,5,17H2,1-4H3
InChIKeyLUKPDRVNPKITTC-UHFFFAOYSA-N
MW290.23 g/mol
LogP4.52
Rot. Bonds4

About 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine

4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine (PubChem CID 63459397) has the molecular formula C14H21Cl2NO and a molecular weight of 290.23 g/mol. Its IUPAC name is 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine
PubChem CID63459397
Molecular FormulaC14H21Cl2NO
Molecular Weight290.23 g/mol
Exact Mass289.10
IUPAC Name4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(Oc1cc(Cl)cc(Cl)c1)C(C)(C)C
InChIInChI=1S/C14H21Cl2NO/c1-5-12(17)13(14(2,3)4)18-11-7-9(15)6-10(16)8-11/h6-8,12-13H,5,17H2,1-4H3
InChIKeyLUKPDRVNPKITTC-UHFFFAOYSA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine
CID 62784471
4-(4-chloro-3-ethylphenoxy)-5,5-dimethylhexan-3-amine
CID 63459202
4-(4-tert-butylphenoxy)-5,5-dimethylhexan-3-amine
CID 63458446
5,5-dimethyl-4-(2,3,5-trimethylphenoxy)hexan-3-amine
CID 63460817
4-(2-butan-2-ylphenoxy)-5,5-dimethylhexan-3-amine
CID 63456805
N-tert-butyl-2-(3,5-dichlorophenoxy)butan-1-amine
CID 63498433
(3S)-4-methoxy-5,5-dimethylhexan-3-amine
CID 104932286
(3S)-4-ethoxy-5,5-dimethylhexan-3-amine
CID 104932287
4-(2,3-difluorophenoxy)-5,5-dimethylhexan-3-amine
CID 55143417
2-(3,5-dichlorophenoxy)butanoyl chloride
CID 13239466
(1R)-1-(3,5-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 130777230
2-(3,5-dichlorophenoxy)-N-ethylbutan-1-amine
CID 62485923

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine?
The IUPAC name of 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine (CID 63459397) is 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine.
What is the SMILES notation for 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine?
The canonical SMILES for 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine is CCC(N)C(Oc1cc(Cl)cc(Cl)c1)C(C)(C)C.
What is the InChIKey of 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine?
The InChIKey is LUKPDRVNPKITTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO/c1-5-12(17)13(14(2,3)4)18-11-7-9(15)6-10(16)8-11/h6-8,12-13H,5,17H2,1-4H3.
What are the key properties of 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine?
4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine has a molecular weight of 290.23 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenoxy)-5,5-dimethylhexan-3-amine is sourced from PubChem (CID 63459397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).