1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine

C13H20BrNO2 — CID 55015747

IUPAC1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine
SMILESCCC(N)C(OCCOC)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-3-12(15)13(17-9-8-16-2)10-4-6-11(14)7-5-10/h4-7,12-13H,3,8-9,15H2,1-2H3
InChIKeyGXPHSXBIBISJOQ-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.89
Rot. Bonds7

About 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine

1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine (PubChem CID 55015747) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine
PubChem CID55015747
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine
SMILESCCC(N)C(OCCOC)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-3-12(15)13(17-9-8-16-2)10-4-6-11(14)7-5-10/h4-7,12-13H,3,8-9,15H2,1-2H3
InChIKeyGXPHSXBIBISJOQ-UHFFFAOYSA-N
XLogP2.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.89
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

1-(4-bromophenyl)-1-(2-methylpropoxy)butan-2-amine
CID 55015797
1-(4-chlorophenyl)-1-[3-(2-methoxyethoxy)propoxy]butan-2-amine
CID 103401321
1-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
CID 55015557
1-(4-methoxyphenyl)-1-propoxybutan-2-amine
CID 55016107
1-(4-bromophenyl)-1-(cyclohexylmethoxy)butan-2-amine
CID 63460497
1-(4-bromophenyl)-1-(2-ethylhexoxy)butan-2-amine
CID 63460276
1-(4-methylphenyl)-1-(2-propoxyethoxy)butan-2-amine
CID 55233645
1-(4-bromophenyl)-1-cyclobutyloxybutan-2-amine
CID 62115253
1-(4-bromophenyl)-1-(3,5-difluorophenoxy)butan-2-amine
CID 62784834
1-(4-bromophenyl)-1-(1-ethoxypropan-2-yloxy)butan-2-amine
CID 103486933
(1S)-1-(4-bromophenyl)-2-methoxyethanamine
CID 95448248
1-(4-bromophenyl)-1-heptoxypropan-2-amine
CID 63460089

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine (CID 55015747) is 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine is CCC(N)C(OCCOC)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine?
The InChIKey is GXPHSXBIBISJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-3-12(15)13(17-9-8-16-2)10-4-6-11(14)7-5-10/h4-7,12-13H,3,8-9,15H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine?
1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine has a molecular weight of 302.21 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(2-methoxyethoxy)butan-2-amine is sourced from PubChem (CID 55015747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).