2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol

C14H21BrClNO — CID 139533210

IUPAC2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol
SMILESCCC(C)C(CO)C(C)(N)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H21BrClNO/c1-4-9(2)11(8-18)14(3,17)10-5-6-12(15)13(16)7-10/h5-7,9,11,18H,4,8,17H2,1-3H3
InChIKeySZDGXRAQODDVTQ-UHFFFAOYSA-N
MW334.69 g/mol
LogP3.93
Rot. Bonds5

About 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol

2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol (PubChem CID 139533210) has the molecular formula C14H21BrClNO and a molecular weight of 334.69 g/mol. Its IUPAC name is 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol
PubChem CID139533210
Molecular FormulaC14H21BrClNO
Molecular Weight334.69 g/mol
Exact Mass333.05
IUPAC Name2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol
SMILESCCC(C)C(CO)C(C)(N)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H21BrClNO/c1-4-9(2)11(8-18)14(3,17)10-5-6-12(15)13(16)7-10/h5-7,9,11,18H,4,8,17H2,1-3H3
InChIKeySZDGXRAQODDVTQ-UHFFFAOYSA-N
XLogP3.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol?
The IUPAC name of 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol (CID 139533210) is 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol.
What is the SMILES notation for 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol?
The canonical SMILES for 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol is CCC(C)C(CO)C(C)(N)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol?
The InChIKey is SZDGXRAQODDVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO/c1-4-9(2)11(8-18)14(3,17)10-5-6-12(15)13(16)7-10/h5-7,9,11,18H,4,8,17H2,1-3H3.
What are the key properties of 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol?
2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol has a molecular weight of 334.69 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol is sourced from PubChem (CID 139533210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).