2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine

C17H28BrNO2 — CID 106456966

IUPAC2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
SMILESCCCOCCC(CNCCOC)Cc1cccc(Br)c1
InChIInChI=1S/C17H28BrNO2/c1-3-9-21-10-7-16(14-19-8-11-20-2)12-15-5-4-6-17(18)13-15/h4-6,13,16,19H,3,7-12,14H2,1-2H3
InChIKeyKRWLQKVEPFGZLZ-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.66
Rot. Bonds12

About 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine

2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine (PubChem CID 106456966) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
PubChem CID106456966
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
SMILESCCCOCCC(CNCCOC)Cc1cccc(Br)c1
InChIInChI=1S/C17H28BrNO2/c1-3-9-21-10-7-16(14-19-8-11-20-2)12-15-5-4-6-17(18)13-15/h4-6,13,16,19H,3,7-12,14H2,1-2H3
InChIKeyKRWLQKVEPFGZLZ-UHFFFAOYSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.66
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-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
2-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 55134646
2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
CID 104566257
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
CID 63521929
2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine
CID 62514915
2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine
CID 106456671
2-[(3-bromophenyl)methyl]-N-ethylhexan-1-amine
CID 63523538
2-benzyl-N-(2-methoxyethyl)hexan-1-amine
CID 62725458
2-[(4-bromophenyl)methyl]-N-(2-methoxyethyl)heptan-1-amine
CID 63503519
2-[(3-chlorophenyl)methyl]-5-ethoxy-N-(2-methoxyethyl)pentan-1-amine
CID 65178041
3-(3-bromophenyl)-2-[(3-bromophenyl)methyl]-N-ethylpropan-1-amine
CID 63523539

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine (CID 106456966) is 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine is CCCOCCC(CNCCOC)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine?
The InChIKey is KRWLQKVEPFGZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-3-9-21-10-7-16(14-19-8-11-20-2)12-15-5-4-6-17(18)13-15/h4-6,13,16,19H,3,7-12,14H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine?
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine is sourced from PubChem (CID 106456966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).