4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol

C13H16BrNO — CID 115693409

IUPAC4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
SMILESOc1ccc(Br)cc1CNC1C=CCCC1
InChIInChI=1S/C13H16BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h2,4,6-8,12,15-16H,1,3,5,9H2
InChIKeyFJHDXUWWICJOLT-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.35
Rot. Bonds3

About 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol

4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol (PubChem CID 115693409) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
PubChem CID115693409
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
SMILESOc1ccc(Br)cc1CNC1C=CCCC1
InChIInChI=1S/C13H16BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h2,4,6-8,12,15-16H,1,3,5,9H2
InChIKeyFJHDXUWWICJOLT-UHFFFAOYSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.35
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-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 115693366
2-[(cyclohex-2-en-1-ylamino)methyl]-4-methylphenol
CID 115693427
2-[[[(2E)-cyclooct-2-en-1-yl]amino]methyl]phenol
CID 114227893
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
4-bromo-2-[[(2-hydroxycyclohexyl)amino]methyl]phenol
CID 103668553
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 22801896
[4-[(cyclohex-2-en-1-ylamino)methyl]phenyl]methanol
CID 107908377
4-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 103953716
4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
CID 107737894
4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
CID 115616396
N-[(5-fluoro-2-methylphenyl)methyl]cyclohex-2-en-1-amine
CID 115968267

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol (CID 115693409) is 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol is Oc1ccc(Br)cc1CNC1C=CCCC1.
What is the InChIKey of 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol?
The InChIKey is FJHDXUWWICJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h2,4,6-8,12,15-16H,1,3,5,9H2.
What are the key properties of 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol?
4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol has a molecular weight of 282.18 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol is sourced from PubChem (CID 115693409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).