(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol

C14H22BrNO2 — CID 7375011

IUPAC(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
SMILESCC(C)c1cc(Br)ccc1OCCNC[C@@H](C)O
InChIInChI=1S/C14H22BrNO2/c1-10(2)13-8-12(15)4-5-14(13)18-7-6-16-9-11(3)17/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyNVVMJKRKBQNOPZ-LLVKDONJSA-N
MW316.24 g/mol
LogP2.92
Rot. Bonds7

About (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol

(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol (PubChem CID 7375011) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
PubChem CID7375011
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
SMILESCC(C)c1cc(Br)ccc1OCCNC[C@@H](C)O
InChIInChI=1S/C14H22BrNO2/c1-10(2)13-8-12(15)4-5-14(13)18-7-6-16-9-11(3)17/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyNVVMJKRKBQNOPZ-LLVKDONJSA-N
XLogP2.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-(4-bromo-2-chlorophenoxy)ethylamino]propan-2-ol
CID 7375680
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 115402849
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
CID 115401723
2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 7394850
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
CID 113302989

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol?
The IUPAC name of (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol (CID 7375011) is (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol is CC(C)c1cc(Br)ccc1OCCNC[C@@H](C)O.
What is the InChIKey of (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol?
The InChIKey is NVVMJKRKBQNOPZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-10(2)13-8-12(15)4-5-14(13)18-7-6-16-9-11(3)17/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol?
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 7375011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).