1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine

C13H20BrNO — CID 106451818

IUPAC1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine
SMILESCCCOCCNC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-3-9-16-10-8-15-11(2)12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyRRTUNAIKWIDBQM-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.53
Rot. Bonds7

About 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine

1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine (PubChem CID 106451818) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine
PubChem CID106451818
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine
SMILESCCCOCCNC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-3-9-16-10-8-15-11(2)12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyRRTUNAIKWIDBQM-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

1-(4-bromophenyl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115676446
1-(4-bromophenyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine
CID 112695735
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
4-[1-(3-propoxypropylamino)ethyl]phenol
CID 82941450
(1R)-N-[2-(2-methoxyethoxy)ethyl]-1-(4-methylphenyl)ethanamine
CID 81357099
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559
(1R)-1-(3-methylphenyl)-N-(2-propoxyethyl)ethanamine
CID 106452285
1-(4-bromophenyl)-N-(3-propoxypropyl)propan-1-amine
CID 82941084
1-(4-fluorophenyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]ethanamine
CID 104561982
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-methoxyphenyl)ethanamine
CID 104562502
(1S)-N-[2-(2-methoxyethoxy)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81370691
1-(4-bromophenyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
CID 63477064

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine?
The IUPAC name of 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine (CID 106451818) is 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine is CCCOCCNC(C)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine?
The InChIKey is RRTUNAIKWIDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-9-16-10-8-15-11(2)12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine?
1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine 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 1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine is sourced from PubChem (CID 106451818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).