2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol

C13H17Br2NO — CID 107741117

IUPAC2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol
SMILESCC1CCC(NCc2cc(Br)c(O)c(Br)c2)C1
InChIInChI=1S/C13H17Br2NO/c1-8-2-3-10(4-8)16-7-9-5-11(14)13(17)12(15)6-9/h5-6,8,10,16-17H,2-4,7H2,1H3
InChIKeyBVNLKRKMPUQFLE-UHFFFAOYSA-N
MW363.09 g/mol
LogP4.20
Rot. Bonds3

About 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol

2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol (PubChem CID 107741117) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol
PubChem CID107741117
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol
SMILESCC1CCC(NCc2cc(Br)c(O)c(Br)c2)C1
InChIInChI=1S/C13H17Br2NO/c1-8-2-3-10(4-8)16-7-9-5-11(14)13(17)12(15)6-9/h5-6,8,10,16-17H,2-4,7H2,1H3
InChIKeyBVNLKRKMPUQFLE-UHFFFAOYSA-N
XLogP4.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-4-[[(3-hydroxycyclobutyl)amino]methyl]phenol
CID 107740875
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
CID 115652898
2,6-dibromo-4-[[(1-propylpiperidin-4-yl)amino]methyl]phenol
CID 103603286
2,6-difluoro-4-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 79831119
[4-[[(3-methylcyclopentyl)amino]methyl]phenyl]methanol
CID 114545663
trans-(1S,3S)-N-[(2-bromophenyl)methyl]-3-methylcyclopentan-1-amine
CID 95376467
2-bromo-6-methoxy-4-[[(4-propylcyclohexyl)amino]methyl]phenol
CID 63455694
2-bromo-4-[[(3-hydroxycyclohexyl)amino]methyl]-6-methoxyphenol
CID 43751145
cis-(1R,3S)-3-methyl-N-[(3-methylphenyl)methyl]cyclopentan-1-amine
CID 95376410
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 28551294
3-methyl-N-[(4-phenylphenyl)methyl]cyclopentan-1-amine
CID 114543884
2-methyl-5-[[(3-methylcyclopentyl)amino]methyl]aniline
CID 114547247

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol (CID 107741117) is 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol is CC1CCC(NCc2cc(Br)c(O)c(Br)c2)C1.
What is the InChIKey of 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol?
The InChIKey is BVNLKRKMPUQFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-8-2-3-10(4-8)16-7-9-5-11(14)13(17)12(15)6-9/h5-6,8,10,16-17H,2-4,7H2,1H3.
What are the key properties of 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol?
2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol has a molecular weight of 363.09 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol is sourced from PubChem (CID 107741117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).