2-(3-bromophenyl)-2-butoxy-N-methylethanamine

C13H20BrNO — CID 62107473

IUPAC2-(3-bromophenyl)-2-butoxy-N-methylethanamine
SMILESCCCCOC(CNC)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-3-4-8-16-13(10-15-2)11-6-5-7-12(14)9-11/h5-7,9,13,15H,3-4,8,10H2,1-2H3
InChIKeyOBGHJPRSTKQJMQ-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.53
Rot. Bonds7

About 2-(3-bromophenyl)-2-butoxy-N-methylethanamine

2-(3-bromophenyl)-2-butoxy-N-methylethanamine (PubChem CID 62107473) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-butoxy-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-butoxy-N-methylethanamine
PubChem CID62107473
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name2-(3-bromophenyl)-2-butoxy-N-methylethanamine
SMILESCCCCOC(CNC)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-3-4-8-16-13(10-15-2)11-6-5-7-12(14)9-11/h5-7,9,13,15H,3-4,8,10H2,1-2H3
InChIKeyOBGHJPRSTKQJMQ-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.53
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

2-(3-bromophenyl)-2-[3-(2-methoxyethoxy)propoxy]-N-methylethanamine
CID 103405191
N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine
CID 63475192
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
2-(4-bromophenyl)-N-methyl-2-octoxyethanamine
CID 63476270
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
2-hexoxy-2-(3-methoxyphenyl)-N-methylethanamine
CID 55036389
2-(4-bromophenyl)-2-(2-butoxyethoxy)-N-methylethanamine
CID 62110378
1-bromo-3-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62107616
N-[2-(3-bromophenyl)-2-(4-methylpentoxy)ethyl]-2-methylpropan-2-amine
CID 63474821
2-(3-bromophenyl)-2-[(3-methoxyphenyl)methoxy]-N-methylethanamine
CID 62106102
2-(4-methoxyphenyl)-N-methyl-2-pentoxyethanamine
CID 62110727
2-(4-bromophenyl)-2-(2-ethoxyethoxy)-N-methylethanamine
CID 55036521

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-butoxy-N-methylethanamine?
The IUPAC name of 2-(3-bromophenyl)-2-butoxy-N-methylethanamine (CID 62107473) is 2-(3-bromophenyl)-2-butoxy-N-methylethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-2-butoxy-N-methylethanamine?
The canonical SMILES for 2-(3-bromophenyl)-2-butoxy-N-methylethanamine is CCCCOC(CNC)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-butoxy-N-methylethanamine?
The InChIKey is OBGHJPRSTKQJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-4-8-16-13(10-15-2)11-6-5-7-12(14)9-11/h5-7,9,13,15H,3-4,8,10H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-2-butoxy-N-methylethanamine?
2-(3-bromophenyl)-2-butoxy-N-methylethanamine has a molecular weight of 286.21 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-butoxy-N-methylethanamine is sourced from PubChem (CID 62107473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).