2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine

C14H22BrNO — CID 83162261

IUPAC2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
SMILESCC(C)CCCOc1ccc(CCN)cc1Br
InChIInChI=1S/C14H22BrNO/c1-11(2)4-3-9-17-14-6-5-12(7-8-16)10-13(14)15/h5-6,10-11H,3-4,7-9,16H2,1-2H3
InChIKeyAOHFLJMAHSRLET-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.77
Rot. Bonds7

About 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine

2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine (PubChem CID 83162261) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
PubChem CID83162261
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
SMILESCC(C)CCCOc1ccc(CCN)cc1Br
InChIInChI=1S/C14H22BrNO/c1-11(2)4-3-9-17-14-6-5-12(7-8-16)10-13(14)15/h5-6,10-11H,3-4,7-9,16H2,1-2H3
InChIKeyAOHFLJMAHSRLET-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.77
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

2-[3-bromo-4-(3-ethylsulfanylpropoxy)phenyl]ethanamine
CID 113474019
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 83155824
5-[3-bromo-4-(2-methoxyethoxy)phenyl]pentan-1-amine
CID 113438566
propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
CID 55147916
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
2-[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 63773539
5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63051658
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
CID 82799328

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine (CID 83162261) is 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine is CC(C)CCCOc1ccc(CCN)cc1Br.
What is the InChIKey of 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine?
The InChIKey is AOHFLJMAHSRLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-11(2)4-3-9-17-14-6-5-12(7-8-16)10-13(14)15/h5-6,10-11H,3-4,7-9,16H2,1-2H3.
What are the key properties of 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine?
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine has a molecular weight of 300.24 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine is sourced from PubChem (CID 83162261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).