4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride

C12H17BrClNO2 — CID 115616396

IUPAC4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)cc1CNC1CCCOC1
InChIInChI=1S/C12H16BrNO2.ClH/c13-10-3-4-12(15)9(6-10)7-14-11-2-1-5-16-8-11;/h3-4,6,11,14-15H,1-2,5,7-8H2;1H
InChIKeyMBQVGOBRYGBIQW-UHFFFAOYSA-N
MW322.63 g/mol
LogP2.85
Rot. Bonds3

About 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride

4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride (PubChem CID 115616396) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
PubChem CID115616396
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)cc1CNC1CCCOC1
InChIInChI=1S/C12H16BrNO2.ClH/c13-10-3-4-12(15)9(6-10)7-14-11-2-1-5-16-8-11;/h3-4,6,11,14-15H,1-2,5,7-8H2;1H
InChIKeyMBQVGOBRYGBIQW-UHFFFAOYSA-N
XLogP2.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]oxan-3-amine
CID 63360472
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
2-chloro-4-[(oxan-3-ylamino)methyl]phenol
CID 63363487
4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 22801896
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
N-[(2-bromophenyl)methyl]oxan-3-amine
CID 63360139
N-[(2-bromo-5-chlorophenyl)methyl]oxan-3-amine
CID 66161345
4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
CID 107737894
N-[(4-bromo-2-chlorophenyl)methyl]oxolan-3-amine
CID 115688940
4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
CID 103846797
4-bromo-2-[[(2-hydroxycyclohexyl)amino]methyl]phenol
CID 103668553
N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]oxolan-3-amine
CID 176514402

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride?
The IUPAC name of 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride (CID 115616396) is 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride is Cl.Oc1ccc(Br)cc1CNC1CCCOC1.
What is the InChIKey of 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride?
The InChIKey is MBQVGOBRYGBIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2.ClH/c13-10-3-4-12(15)9(6-10)7-14-11-2-1-5-16-8-11;/h3-4,6,11,14-15H,1-2,5,7-8H2;1H.
What are the key properties of 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride?
4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride has a molecular weight of 322.63 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 115616396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).