1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine

C14H22BrNO — CID 82976092

IUPAC1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
SMILESCCCCOc1cc(Br)ccc1C(C)NCC
InChIInChI=1S/C14H22BrNO/c1-4-6-9-17-14-10-12(15)7-8-13(14)11(3)16-5-2/h7-8,10-11,16H,4-6,9H2,1-3H3
InChIKeyZHGZQWLWZFRYHC-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.30
Rot. Bonds7

About 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine

1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine (PubChem CID 82976092) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
PubChem CID82976092
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
SMILESCCCCOc1cc(Br)ccc1C(C)NCC
InChIInChI=1S/C14H22BrNO/c1-4-6-9-17-14-10-12(15)7-8-13(14)11(3)16-5-2/h7-8,10-11,16H,4-6,9H2,1-3H3
InChIKeyZHGZQWLWZFRYHC-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 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 ≤ 54.30
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

1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
CID 82976374
1-[4-bromo-2-(2-pyridin-4-ylethoxy)phenyl]-N-ethylethanamine
CID 102947767
1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947619
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
1-[2-(2-butoxyethoxy)-4-methylphenyl]-N-ethylethanamine
CID 63640993
1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
CID 82976012
1-[4-bromo-2-(cyclobutylmethoxy)phenyl]-N-ethylethanamine
CID 102947699
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-ethylethanamine
CID 102947675
1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 103000046
1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine
CID 82956092

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine?
The IUPAC name of 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine (CID 82976092) is 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine?
The canonical SMILES for 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine is CCCCOc1cc(Br)ccc1C(C)NCC.
What is the InChIKey of 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine?
The InChIKey is ZHGZQWLWZFRYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-6-9-17-14-10-12(15)7-8-13(14)11(3)16-5-2/h7-8,10-11,16H,4-6,9H2,1-3H3.
What are the key properties of 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine?
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine has a molecular weight of 300.24 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine is sourced from PubChem (CID 82976092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).