4-(5-bromo-2-ethoxyphenyl)butan-1-amine

C12H18BrNO — CID 65305852

IUPAC4-(5-bromo-2-ethoxyphenyl)butan-1-amine
SMILESCCOc1ccc(Br)cc1CCCCN
InChIInChI=1S/C12H18BrNO/c1-2-15-12-7-6-11(13)9-10(12)5-3-4-8-14/h6-7,9H,2-5,8,14H2,1H3
InChIKeyKGRRGEFIHGGNTB-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.13
Rot. Bonds6

About 4-(5-bromo-2-ethoxyphenyl)butan-1-amine

4-(5-bromo-2-ethoxyphenyl)butan-1-amine (PubChem CID 65305852) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-(5-bromo-2-ethoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-ethoxyphenyl)butan-1-amine
PubChem CID65305852
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-(5-bromo-2-ethoxyphenyl)butan-1-amine
SMILESCCOc1ccc(Br)cc1CCCCN
InChIInChI=1S/C12H18BrNO/c1-2-15-12-7-6-11(13)9-10(12)5-3-4-8-14/h6-7,9H,2-5,8,14H2,1H3
InChIKeyKGRRGEFIHGGNTB-UHFFFAOYSA-N
XLogP3.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.13
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-(5-tert-butyl-2-ethoxyphenyl)butan-1-amine
CID 83935499
2-(5-bromo-2-heptoxyphenyl)ethanamine
CID 55199979
5-(5-bromo-2-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305802
5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
3-(5-bromo-2-cyclopropyloxyphenyl)propan-1-amine
CID 117428416
6-(2,5-dibromophenyl)hexan-1-amine
CID 65301155
5-(2,5-dibromophenyl)pentan-1-amine
CID 65301153
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine
CID 940103
4-(5-bromo-2-methylsulfanylphenyl)butan-1-amine
CID 117437843
2-(5-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 60905064
2-[5-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 60906211

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-ethoxyphenyl)butan-1-amine?
The IUPAC name of 4-(5-bromo-2-ethoxyphenyl)butan-1-amine (CID 65305852) is 4-(5-bromo-2-ethoxyphenyl)butan-1-amine.
What is the SMILES notation for 4-(5-bromo-2-ethoxyphenyl)butan-1-amine?
The canonical SMILES for 4-(5-bromo-2-ethoxyphenyl)butan-1-amine is CCOc1ccc(Br)cc1CCCCN.
What is the InChIKey of 4-(5-bromo-2-ethoxyphenyl)butan-1-amine?
The InChIKey is KGRRGEFIHGGNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-2-15-12-7-6-11(13)9-10(12)5-3-4-8-14/h6-7,9H,2-5,8,14H2,1H3.
What are the key properties of 4-(5-bromo-2-ethoxyphenyl)butan-1-amine?
4-(5-bromo-2-ethoxyphenyl)butan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-ethoxyphenyl)butan-1-amine is sourced from PubChem (CID 65305852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).