N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine

C17H28BrNO2 — CID 115402825

IUPACN-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C17H28BrNO2/c1-4-20-11-6-5-9-19-10-12-21-17-8-7-15(18)13-16(17)14(2)3/h7-8,13-14,19H,4-6,9-12H2,1-3H3
InChIKeyAJPIUWHNFKQIRP-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.36
Rot. Bonds11

About N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine

N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine (PubChem CID 115402825) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
PubChem CID115402825
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC NameN-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C17H28BrNO2/c1-4-20-11-6-5-9-19-10-12-21-17-8-7-15(18)13-16(17)14(2)3/h7-8,13-14,19H,4-6,9-12H2,1-3H3
InChIKeyAJPIUWHNFKQIRP-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 115402849
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
4-ethoxy-N-[2-(2,4,6-tribromophenoxy)ethyl]butan-1-amine
CID 62572377
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 79406822
N-[2-(2,4-difluorophenoxy)ethyl]-4-ethoxybutan-1-amine
CID 62571632
2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 7394850
N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62599602
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine?
The IUPAC name of N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine (CID 115402825) is N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine?
The canonical SMILES for N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine is CCOCCCCNCCOc1ccc(Br)cc1C(C)C.
What is the InChIKey of N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine?
The InChIKey is AJPIUWHNFKQIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-4-20-11-6-5-9-19-10-12-21-17-8-7-15(18)13-16(17)14(2)3/h7-8,13-14,19H,4-6,9-12H2,1-3H3.
What are the key properties of N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine?
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine is sourced from PubChem (CID 115402825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).