2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine

C17H28BrNO — CID 62516439

IUPAC2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine
SMILESCCOCCC(CNCC(C)C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H28BrNO/c1-4-20-10-9-16(13-19-12-14(2)3)11-15-5-7-17(18)8-6-15/h5-8,14,16,19H,4,9-13H2,1-3H3
InChIKeyLXSKPTKVHHQWRH-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.28
Rot. Bonds10

About 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine

2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine (PubChem CID 62516439) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine
PubChem CID62516439
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine
SMILESCCOCCC(CNCC(C)C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H28BrNO/c1-4-20-10-9-16(13-19-12-14(2)3)11-15-5-7-17(18)8-6-15/h5-8,14,16,19H,4,9-13H2,1-3H3
InChIKeyLXSKPTKVHHQWRH-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.28
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

4-ethoxy-2-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)butan-1-amine
CID 62516101
2-[(4-bromophenyl)methyl]-N-(2-methylpropyl)butan-1-amine
CID 63522949
2-(4-bromophenyl)-5-ethoxy-N-(2-methylpropyl)pentan-1-amine
CID 79437803
2-benzyl-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62530667
2-[(4-bromophenyl)methyl]-4-methoxy-N-methylbutan-1-amine
CID 62514878
2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62515575
2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine
CID 106456671
2-[(4-bromophenyl)methyl]-N-(2-methoxyethyl)heptan-1-amine
CID 63503519
2-[(4-chlorophenyl)methyl]-5-ethoxy-N-ethylpentan-1-amine
CID 65180803
1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497
5-ethoxy-2-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine
CID 65181083
2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)heptan-1-amine
CID 63520998

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine (CID 62516439) is 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine is CCOCCC(CNCC(C)C)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine?
The InChIKey is LXSKPTKVHHQWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-20-10-9-16(13-19-12-14(2)3)11-15-5-7-17(18)8-6-15/h5-8,14,16,19H,4,9-13H2,1-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine?
2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-ethoxy-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 62516439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).