2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine

C16H26BrNO3 — CID 104566257

IUPAC2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
SMILESCOCCOCCOCCC(CN)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrNO3/c1-19-7-8-21-10-9-20-6-5-15(13-18)11-14-3-2-4-16(17)12-14/h2-4,12,15H,5-11,13,18H2,1H3
InChIKeyXLPZXGSQCGNIFC-UHFFFAOYSA-N
MW360.29 g/mol
LogP2.64
Rot. Bonds12

About 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine

2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine (PubChem CID 104566257) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
PubChem CID104566257
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
SMILESCOCCOCCOCCC(CN)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrNO3/c1-19-7-8-21-10-9-20-6-5-15(13-18)11-14-3-2-4-16(17)12-14/h2-4,12,15H,5-11,13,18H2,1H3
InChIKeyXLPZXGSQCGNIFC-UHFFFAOYSA-N
XLogP2.64
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine
CID 62529993
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
4-methoxy-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62529986
2-[(4-bromophenyl)methyl]-4-methoxybutan-1-amine
CID 62529185
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
2-[(3-bromophenyl)methyl]heptan-1-amine
CID 63495988
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
4-ethoxy-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 62529202
1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497
2-(aminomethyl)-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 86811592

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine (CID 104566257) is 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine is COCCOCCOCCC(CN)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine?
The InChIKey is XLPZXGSQCGNIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-19-7-8-21-10-9-20-6-5-15(13-18)11-14-3-2-4-16(17)12-14/h2-4,12,15H,5-11,13,18H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine?
2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine has a molecular weight of 360.29 g/mol, XLogP of 2.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine is sourced from PubChem (CID 104566257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).