1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine

C17H28BrNO2 — CID 63421511

IUPAC1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
SMILESCCCCCOc1c(Br)cc(CC(N)CC)cc1OCC
InChIInChI=1S/C17H28BrNO2/c1-4-7-8-9-21-17-15(18)11-13(10-14(19)5-2)12-16(17)20-6-3/h11-12,14H,4-10,19H2,1-3H3
InChIKeyJQPOWKVKMZONOK-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.70
Rot. Bonds10

About 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine

1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine (PubChem CID 63421511) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
PubChem CID63421511
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
SMILESCCCCCOc1c(Br)cc(CC(N)CC)cc1OCC
InChIInChI=1S/C17H28BrNO2/c1-4-7-8-9-21-17-15(18)11-13(10-14(19)5-2)12-16(17)20-6-3/h11-12,14H,4-10,19H2,1-3H3
InChIKeyJQPOWKVKMZONOK-UHFFFAOYSA-N
XLogP4.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.70
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-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]butan-2-amine
CID 65459083
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60916224
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine
CID 63421470
1-(4-ethoxy-3,5-dimethoxyphenyl)butan-2-amine
CID 60907779
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
CID 54929434

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine?
The IUPAC name of 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine (CID 63421511) is 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine is CCCCCOc1c(Br)cc(CC(N)CC)cc1OCC.
What is the InChIKey of 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine?
The InChIKey is JQPOWKVKMZONOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-4-7-8-9-21-17-15(18)11-13(10-14(19)5-2)12-16(17)20-6-3/h11-12,14H,4-10,19H2,1-3H3.
What are the key properties of 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine?
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine has a molecular weight of 358.32 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine is sourced from PubChem (CID 63421511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).