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

C14H20BrNO — CID 113345596

IUPAC4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
SMILESCC1(C)CCC(NCc2cc(Br)ccc2O)C1
InChIInChI=1S/C14H20BrNO/c1-14(2)6-5-12(8-14)16-9-10-7-11(15)3-4-13(10)17/h3-4,7,12,16-17H,5-6,8-9H2,1-2H3
InChIKeyNRIWCHOCKXYWKZ-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.82
Rot. Bonds3

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

4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol (PubChem CID 113345596) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
PubChem CID113345596
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
SMILESCC1(C)CCC(NCc2cc(Br)ccc2O)C1
InChIInChI=1S/C14H20BrNO/c1-14(2)6-5-12(8-14)16-9-10-7-11(15)3-4-13(10)17/h3-4,7,12,16-17H,5-6,8-9H2,1-2H3
InChIKeyNRIWCHOCKXYWKZ-UHFFFAOYSA-N
XLogP3.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.82
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-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
CID 103846797
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
2-[[(3,3-dimethylcyclohexyl)amino]methyl]phenol
CID 81422757
4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 22801896
4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
CID 107737894
N-[(2,5-dimethylphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114544212
4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
CID 103702367
N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103965550
4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
CID 115616396
4-bromo-2-[[(2-hydroxycyclohexyl)amino]methyl]phenol
CID 103668553
N-(3,3-dimethylcyclopentyl)-2-(2-hydroxyphenyl)acetamide
CID 113345738

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol (CID 113345596) is 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol is CC1(C)CCC(NCc2cc(Br)ccc2O)C1.
What is the InChIKey of 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol?
The InChIKey is NRIWCHOCKXYWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-14(2)6-5-12(8-14)16-9-10-7-11(15)3-4-13(10)17/h3-4,7,12,16-17H,5-6,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol?
4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol has a molecular weight of 298.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol is sourced from PubChem (CID 113345596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).