N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine

C18H22BrNO — CID 115402837

IUPACN-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
SMILESCC(C)c1cc(Br)ccc1OCCNCc1ccccc1
InChIInChI=1S/C18H22BrNO/c1-14(2)17-12-16(19)8-9-18(17)21-11-10-20-13-15-6-4-3-5-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyDAVZIRYLLRMKNH-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.74
Rot. Bonds7

About N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine

N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine (PubChem CID 115402837) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
PubChem CID115402837
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
SMILESCC(C)c1cc(Br)ccc1OCCNCc1ccccc1
InChIInChI=1S/C18H22BrNO/c1-14(2)17-12-16(19)8-9-18(17)21-11-10-20-13-15-6-4-3-5-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyDAVZIRYLLRMKNH-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
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
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
2-(4-bromo-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 7394850
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine?
The IUPAC name of N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine (CID 115402837) is N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine.
What is the SMILES notation for N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine?
The canonical SMILES for N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine is CC(C)c1cc(Br)ccc1OCCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine?
The InChIKey is DAVZIRYLLRMKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-14(2)17-12-16(19)8-9-18(17)21-11-10-20-13-15-6-4-3-5-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3.
What are the key properties of N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine?
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine has a molecular weight of 348.28 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine is sourced from PubChem (CID 115402837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).