4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol

C15H22BrNO — CID 107737894

IUPAC4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
SMILESCCC1CCCC(NCc2cc(Br)ccc2O)C1
InChIInChI=1S/C15H22BrNO/c1-2-11-4-3-5-14(8-11)17-10-12-9-13(16)6-7-15(12)18/h6-7,9,11,14,17-18H,2-5,8,10H2,1H3
InChIKeyIDHJMAGVHNSGFD-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.21
Rot. Bonds4

About 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol

4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol (PubChem CID 107737894) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
PubChem CID107737894
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
SMILESCCC1CCCC(NCc2cc(Br)ccc2O)C1
InChIInChI=1S/C15H22BrNO/c1-2-11-4-3-5-14(8-11)17-10-12-9-13(16)6-7-15(12)18/h6-7,9,11,14,17-18H,2-5,8,10H2,1H3
InChIKeyIDHJMAGVHNSGFD-UHFFFAOYSA-N
XLogP4.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 22801896
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
CID 103702367
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
CID 115616396
4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
CID 113345596
4-[[(3-ethylcyclohexyl)amino]methyl]-2,6-dimethylphenol
CID 64742198
4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 115693409
2-[[(3-ethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 64742005
N-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64743158
4-bromo-2-[[(2-hydroxycyclohexyl)amino]methyl]phenol
CID 103668553
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol (CID 107737894) is 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol is CCC1CCCC(NCc2cc(Br)ccc2O)C1.
What is the InChIKey of 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol?
The InChIKey is IDHJMAGVHNSGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-2-11-4-3-5-14(8-11)17-10-12-9-13(16)6-7-15(12)18/h6-7,9,11,14,17-18H,2-5,8,10H2,1H3.
What are the key properties of 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol?
4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol has a molecular weight of 312.25 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol is sourced from PubChem (CID 107737894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).