2,4-dichloro-6-[(cyclononylamino)methyl]phenol

C16H23Cl2NO — CID 90015699

IUPAC2,4-dichloro-6-[(cyclononylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNC1CCCCCCCC1
InChIInChI=1S/C16H23Cl2NO/c17-13-9-12(16(20)15(18)10-13)11-19-14-7-5-3-1-2-4-6-8-14/h9-10,14,19-20H,1-8,11H2
InChIKeyAJIVLNDJRYGNSG-UHFFFAOYSA-N
MW316.27 g/mol
LogP5.29
Rot. Bonds3

About 2,4-dichloro-6-[(cyclononylamino)methyl]phenol

2,4-dichloro-6-[(cyclononylamino)methyl]phenol (PubChem CID 90015699) has the molecular formula C16H23Cl2NO and a molecular weight of 316.27 g/mol. Its IUPAC name is 2,4-dichloro-6-[(cyclononylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(cyclononylamino)methyl]phenol
PubChem CID90015699
Molecular FormulaC16H23Cl2NO
Molecular Weight316.27 g/mol
Exact Mass315.12
IUPAC Name2,4-dichloro-6-[(cyclononylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNC1CCCCCCCC1
InChIInChI=1S/C16H23Cl2NO/c17-13-9-12(16(20)15(18)10-13)11-19-14-7-5-3-1-2-4-6-8-14/h9-10,14,19-20H,1-8,11H2
InChIKeyAJIVLNDJRYGNSG-UHFFFAOYSA-N
XLogP5.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.27
LogP ≤ 55.29
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

2,4-dichloro-6-[(cyclobutylamino)methyl]phenol
CID 62416291
2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol
CID 43609941
2,4-dichloro-6-[[(1-ethylpiperidin-4-yl)amino]methyl]phenol
CID 54917129
2-[[(1-tert-butylpiperidin-4-yl)amino]methyl]-4,6-dichlorophenol
CID 60931668
2,4-dichloro-6-[(1-cyclohexylpropylamino)methyl]phenol
CID 63478365
2,4-dichloro-6-[[(3-methoxycyclobutyl)amino]methyl]phenol
CID 104588001
2,4-dichloro-6-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenol
CID 103965532
2,4-dichloro-6-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol
CID 79861227
2,4-dichloro-6-[[(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]phenol
CID 71261297
2,4-dichloro-6-[(piperidin-1-ylamino)methyl]phenol
CID 83007449
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723073
N-[(3,5-dichloro-2-methoxyphenyl)methyl]cyclobutanamine
CID 82500447

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(cyclononylamino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(cyclononylamino)methyl]phenol (CID 90015699) is 2,4-dichloro-6-[(cyclononylamino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(cyclononylamino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(cyclononylamino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNC1CCCCCCCC1.
What is the InChIKey of 2,4-dichloro-6-[(cyclononylamino)methyl]phenol?
The InChIKey is AJIVLNDJRYGNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO/c17-13-9-12(16(20)15(18)10-13)11-19-14-7-5-3-1-2-4-6-8-14/h9-10,14,19-20H,1-8,11H2.
What are the key properties of 2,4-dichloro-6-[(cyclononylamino)methyl]phenol?
2,4-dichloro-6-[(cyclononylamino)methyl]phenol has a molecular weight of 316.27 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(cyclononylamino)methyl]phenol is sourced from PubChem (CID 90015699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).