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

C14H20BrNOS — CID 103702367

IUPAC4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
SMILESCCSC1CCC(NCc2cc(Br)ccc2O)C1
InChIInChI=1S/C14H20BrNOS/c1-2-18-13-5-4-12(8-13)16-9-10-7-11(15)3-6-14(10)17/h3,6-7,12-13,16-17H,2,4-5,8-9H2,1H3
InChIKeyQICUOMUPGFMDKP-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.92
Rot. Bonds5

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

4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol (PubChem CID 103702367) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
PubChem CID103702367
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
SMILESCCSC1CCC(NCc2cc(Br)ccc2O)C1
InChIInChI=1S/C14H20BrNOS/c1-2-18-13-5-4-12(8-13)16-9-10-7-11(15)3-6-14(10)17/h3,6-7,12-13,16-17H,2,4-5,8-9H2,1H3
InChIKeyQICUOMUPGFMDKP-UHFFFAOYSA-N
XLogP3.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.92
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

2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-4-fluorophenol
CID 103948905
N-[(4-bromo-2-chlorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 114122903
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
CID 107737894
4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 22801896
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
5-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-2-methoxyphenol
CID 103702283
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701411
4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
CID 113345596
4-bromo-2-[[(2-hydroxycyclohexyl)amino]methyl]phenol
CID 103668553
N-[(3,4-difluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702377
4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
CID 103846797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol (CID 103702367) is 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol is CCSC1CCC(NCc2cc(Br)ccc2O)C1.
What is the InChIKey of 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol?
The InChIKey is QICUOMUPGFMDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-2-18-13-5-4-12(8-13)16-9-10-7-11(15)3-6-14(10)17/h3,6-7,12-13,16-17H,2,4-5,8-9H2,1H3.
What are the key properties of 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol?
4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol has a molecular weight of 330.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol is sourced from PubChem (CID 103702367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).