4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol

C13H16BrNO — CID 115654872

IUPAC4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
SMILESC#CCC(CC)NCc1cc(Br)ccc1O
InChIInChI=1S/C13H16BrNO/c1-3-5-12(4-2)15-9-10-8-11(14)6-7-13(10)16/h1,6-8,12,15-16H,4-5,9H2,2H3
InChIKeyAXPRQNKSBNLNQN-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.05
Rot. Bonds5

About 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol

4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol (PubChem CID 115654872) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
PubChem CID115654872
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
SMILESC#CCC(CC)NCc1cc(Br)ccc1O
InChIInChI=1S/C13H16BrNO/c1-3-5-12(4-2)15-9-10-8-11(14)6-7-13(10)16/h1,6-8,12,15-16H,4-5,9H2,2H3
InChIKeyAXPRQNKSBNLNQN-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
CID 104695396
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
CID 114381531
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
CID 115777571
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
CID 104695344
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
CID 115654923
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
CID 115876568
4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
CID 106225386

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol (CID 115654872) is 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol is C#CCC(CC)NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol?
The InChIKey is AXPRQNKSBNLNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-3-5-12(4-2)15-9-10-8-11(14)6-7-13(10)16/h1,6-8,12,15-16H,4-5,9H2,2H3.
What are the key properties of 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol?
4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol has a molecular weight of 282.18 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol is sourced from PubChem (CID 115654872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).