3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine

C12H18BrNO — CID 29015667

IUPAC3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-10(2)14-7-4-8-15-12-6-3-5-11(13)9-12/h3,5-6,9-10,14H,4,7-8H2,1-2H3
InChIKeyHBUBXSUDMILLIE-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.22
Rot. Bonds6

About 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine

3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 29015667) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID29015667
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-10(2)14-7-4-8-15-12-6-3-5-11(13)9-12/h3,5-6,9-10,14H,4,7-8H2,1-2H3
InChIKeyHBUBXSUDMILLIE-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 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 ≤ 53.22
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-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
3-(3-ethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 2296967
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
3-(3-phenylphenoxy)-N-propan-2-ylpropan-1-amine;hydrochloride
CID 67578950
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
CID 113484809
N-[2-(3-bromophenoxy)ethyl]-1-phenylpropan-2-amine
CID 63011429
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 63508559
N-[2-(6-bromonaphthalen-2-yl)oxyethyl]propan-2-amine;hydrochloride
CID 54595906
N-[2-(3-bromophenoxy)ethyl]-1-pyridin-2-ylethanamine
CID 60694300
2-[2-(3-bromophenoxy)ethyl]-4-methyl-N-propan-2-ylpentan-1-amine
CID 63497455

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine (CID 29015667) is 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine is CC(C)NCCCOc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is HBUBXSUDMILLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-10(2)14-7-4-8-15-12-6-3-5-11(13)9-12/h3,5-6,9-10,14H,4,7-8H2,1-2H3.
What are the key properties of 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine?
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 29015667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).