1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol

C13H20Cl2N2O — CID 71312596

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol
SMILESCC(C)CCNCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3
InChIKeyKWAPEXIWYNEGAV-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.24
Rot. Bonds6

About 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol

1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol (PubChem CID 71312596) has the molecular formula C13H20Cl2N2O and a molecular weight of 291.22 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol
PubChem CID71312596
Molecular FormulaC13H20Cl2N2O
Molecular Weight291.22 g/mol
Exact Mass290.10
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol
SMILESCC(C)CCNCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3
InChIKeyKWAPEXIWYNEGAV-UHFFFAOYSA-N
XLogP3.24
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol (CID 71312596) is 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol is CC(C)CCNCC(O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol?
The InChIKey is KWAPEXIWYNEGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol?
1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol has a molecular weight of 291.22 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol is sourced from PubChem (CID 71312596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).