1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine

C14H22BrNO2 — CID 103178663

IUPAC1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
SMILESCOCCCOCCNC(C)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-12(13-5-3-6-14(15)11-13)16-7-10-18-9-4-8-17-2/h3,5-6,11-12,16H,4,7-10H2,1-2H3
InChIKeyWYNQTHJXVDNLBA-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.15
Rot. Bonds9

About 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine

1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine (PubChem CID 103178663) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
PubChem CID103178663
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
SMILESCOCCCOCCNC(C)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-12(13-5-3-6-14(15)11-13)16-7-10-18-9-4-8-17-2/h3,5-6,11-12,16H,4,7-10H2,1-2H3
InChIKeyWYNQTHJXVDNLBA-UHFFFAOYSA-N
XLogP3.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.15
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

(1R)-1-(3-bromophenyl)-N-[2-(2-methoxyethoxy)ethyl]ethanamine
CID 81382702
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
CID 104647522
(1S)-1-(3-chlorophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 103179257
N-[3-[1-[2-(3-methoxypropoxy)ethylamino]ethyl]phenyl]acetamide
CID 103178645
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
(1S)-N-[2-(3-methoxypropoxy)ethyl]-1-(4-methylphenyl)ethanamine
CID 103179242
3-[1-(3-bromophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 115667940
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
3-(2-methoxyethoxy)-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43770898

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine?
The IUPAC name of 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine (CID 103178663) is 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine is COCCCOCCNC(C)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine?
The InChIKey is WYNQTHJXVDNLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-12(13-5-3-6-14(15)11-13)16-7-10-18-9-4-8-17-2/h3,5-6,11-12,16H,4,7-10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine?
1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine has a molecular weight of 316.24 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine is sourced from PubChem (CID 103178663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).