4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol

C14H20BrNO — CID 103522639

IUPAC4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
SMILESCCC(NCC=C(C)C)c1cc(Br)ccc1O
InChIInChI=1S/C14H20BrNO/c1-4-13(16-8-7-10(2)3)12-9-11(15)5-6-14(12)17/h5-7,9,13,16-17H,4,8H2,1-3H3
InChIKeyQFBNXTDCZUJQCZ-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.16
Rot. Bonds5

About 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol

4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol (PubChem CID 103522639) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
PubChem CID103522639
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
SMILESCCC(NCC=C(C)C)c1cc(Br)ccc1O
InChIInChI=1S/C14H20BrNO/c1-4-13(16-8-7-10(2)3)12-9-11(15)5-6-14(12)17/h5-7,9,13,16-17H,4,8H2,1-3H3
InChIKeyQFBNXTDCZUJQCZ-UHFFFAOYSA-N
XLogP4.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
N-[1-(3-bromophenyl)propyl]-3-methylbut-2-en-1-amine
CID 106180252
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
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4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
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CID 79547688
4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
CID 104924965
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
CID 104925227
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
CID 43107616
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CID 113467135

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol (CID 103522639) is 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol is CCC(NCC=C(C)C)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol?
The InChIKey is QFBNXTDCZUJQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-4-13(16-8-7-10(2)3)12-9-11(15)5-6-14(12)17/h5-7,9,13,16-17H,4,8H2,1-3H3.
What are the key properties of 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol?
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol has a molecular weight of 298.22 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol is sourced from PubChem (CID 103522639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).