2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine

C15H20BrNO — CID 115402823

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(Br)cc1C(C)C
InChIInChI=1S/C15H20BrNO/c1-5-8-17-10-12(4)18-15-7-6-13(16)9-14(15)11(2)3/h1,6-7,9,11-12,17H,8,10H2,2-4H3
InChIKeyDGPDIZBLWJURFU-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.56
Rot. Bonds6

About 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine

2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine (PubChem CID 115402823) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
PubChem CID115402823
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(Br)cc1C(C)C
InChIInChI=1S/C15H20BrNO/c1-5-8-17-10-12(4)18-15-7-6-13(16)9-14(15)11(2)3/h1,6-7,9,11-12,17H,8,10H2,2-4H3
InChIKeyDGPDIZBLWJURFU-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572486
2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62571552
2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine
CID 79403408
N-[2-(2,4-dibromophenoxy)propyl]-2-methylpropan-1-amine
CID 63516536
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572544
2-(4-bromo-2-propan-2-ylphenoxy)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 115402763
2-(2,5-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62570737
2-(4-bromo-2-fluorophenoxy)-N-ethylpropan-1-amine
CID 62486029
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62573056
N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine
CID 62597194
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine (CID 115402823) is 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Oc1ccc(Br)cc1C(C)C.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine?
The InChIKey is DGPDIZBLWJURFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-5-8-17-10-12(4)18-15-7-6-13(16)9-14(15)11(2)3/h1,6-7,9,11-12,17H,8,10H2,2-4H3.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine?
2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine has a molecular weight of 310.24 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 115402823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).