2-(azocan-1-ylmethyl)-4,6-dichlorophenol

C14H19Cl2NO — CID 82977984

IUPAC2-(azocan-1-ylmethyl)-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCCCCCC1
InChIInChI=1S/C14H19Cl2NO/c15-12-8-11(14(18)13(16)9-12)10-17-6-4-2-1-3-5-7-17/h8-9,18H,1-7,10H2
InChIKeyQLJSLRRHWHTFIG-UHFFFAOYSA-N
MW288.22 g/mol
LogP4.47
Rot. Bonds2

About 2-(azocan-1-ylmethyl)-4,6-dichlorophenol

2-(azocan-1-ylmethyl)-4,6-dichlorophenol (PubChem CID 82977984) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)-4,6-dichlorophenol.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)-4,6-dichlorophenol
PubChem CID82977984
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name2-(azocan-1-ylmethyl)-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCCCCCC1
InChIInChI=1S/C14H19Cl2NO/c15-12-8-11(14(18)13(16)9-12)10-17-6-4-2-1-3-5-7-17/h8-9,18H,1-7,10H2
InChIKeyQLJSLRRHWHTFIG-UHFFFAOYSA-N
XLogP4.47
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82961970
2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82977282
2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
2-[(4-tert-butylpiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 82986743
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
2,4-dichloro-6-[(piperidin-1-ylamino)methyl]phenol
CID 83007449
2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol
CID 101475533
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol
CID 56882980
2,4-dichloro-6-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80551519
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065574

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ylmethyl)-4,6-dichlorophenol?
The IUPAC name of 2-(azocan-1-ylmethyl)-4,6-dichlorophenol (CID 82977984) is 2-(azocan-1-ylmethyl)-4,6-dichlorophenol.
What is the SMILES notation for 2-(azocan-1-ylmethyl)-4,6-dichlorophenol?
The canonical SMILES for 2-(azocan-1-ylmethyl)-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1CN1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-ylmethyl)-4,6-dichlorophenol?
The InChIKey is QLJSLRRHWHTFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c15-12-8-11(14(18)13(16)9-12)10-17-6-4-2-1-3-5-7-17/h8-9,18H,1-7,10H2.
What are the key properties of 2-(azocan-1-ylmethyl)-4,6-dichlorophenol?
2-(azocan-1-ylmethyl)-4,6-dichlorophenol has a molecular weight of 288.22 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)-4,6-dichlorophenol is sourced from PubChem (CID 82977984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).