2-(4-bromophenoxy)-N-propylbutan-1-amine

C13H20BrNO — CID 62454410

IUPAC2-(4-bromophenoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CC)Oc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-3-9-15-10-12(4-2)16-13-7-5-11(14)6-8-13/h5-8,12,15H,3-4,9-10H2,1-2H3
InChIKeyUJHWIDDLENKZOH-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.61
Rot. Bonds7

About 2-(4-bromophenoxy)-N-propylbutan-1-amine

2-(4-bromophenoxy)-N-propylbutan-1-amine (PubChem CID 62454410) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-propylbutan-1-amine
PubChem CID62454410
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name2-(4-bromophenoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CC)Oc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-3-9-15-10-12(4-2)16-13-7-5-11(14)6-8-13/h5-8,12,15H,3-4,9-10H2,1-2H3
InChIKeyUJHWIDDLENKZOH-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.61
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-(4-propoxyphenoxy)-N-propylbutan-1-amine
CID 55076769
2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 62453124
2-(4-fluorophenoxy)-N-propylpentan-1-amine
CID 83045947
3-(4-bromophenoxy)pentan-1-amine
CID 43531083
2-(2,5-dibromo-4-methoxyphenoxy)-N-propylbutan-1-amine
CID 79404261
2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine
CID 83234665
2-(1-ethylpyrazol-4-yl)oxy-N-propylbutan-1-amine
CID 116803250
2-(4-bromophenyl)-3-ethoxy-N-propylpropan-1-amine
CID 103984791
2-(5-bromo-2-methylphenoxy)-N-ethylbutan-1-amine
CID 107286034
1-[(4-bromophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 82828085
3-(4-bromophenyl)-2-methyl-N-propylpropan-1-amine
CID 62531086
2-methoxy-N-propylbutan-1-amine
CID 62446369

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-propylbutan-1-amine?
The IUPAC name of 2-(4-bromophenoxy)-N-propylbutan-1-amine (CID 62454410) is 2-(4-bromophenoxy)-N-propylbutan-1-amine.
What is the SMILES notation for 2-(4-bromophenoxy)-N-propylbutan-1-amine?
The canonical SMILES for 2-(4-bromophenoxy)-N-propylbutan-1-amine is CCCNCC(CC)Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-propylbutan-1-amine?
The InChIKey is UJHWIDDLENKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-9-15-10-12(4-2)16-13-7-5-11(14)6-8-13/h5-8,12,15H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)-N-propylbutan-1-amine?
2-(4-bromophenoxy)-N-propylbutan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-propylbutan-1-amine is sourced from PubChem (CID 62454410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).