2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium

C19H31Cl2NOZr — CID 123752097

IUPAC2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium
SMILESCN(Cc1cccc(C(C)(C)C)c1O)C1CCCCCC1.Cl[Zr]Cl
InChIInChI=1S/C19H31NO.2ClH.Zr/c1-19(2,3)17-13-9-10-15(18(17)21)14-20(4)16-11-7-5-6-8-12-16;;;/h9-10,13,16,21H,5-8,11-12,14H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyAUQMRGSNFLHULY-UHFFFAOYSA-L
MW451.59 g/mol
LogP6.22
Rot. Bonds3

About 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium

2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium (PubChem CID 123752097) has the molecular formula C19H31Cl2NOZr and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium.

Molecular Properties

Compound Name2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium
PubChem CID123752097
Molecular FormulaC19H31Cl2NOZr
Molecular Weight451.59 g/mol
Exact Mass449.08
IUPAC Name2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium
SMILESCN(Cc1cccc(C(C)(C)C)c1O)C1CCCCCC1.Cl[Zr]Cl
InChIInChI=1S/C19H31NO.2ClH.Zr/c1-19(2,3)17-13-9-10-15(18(17)21)14-20(4)16-11-7-5-6-8-12-16;;;/h9-10,13,16,21H,5-8,11-12,14H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyAUQMRGSNFLHULY-UHFFFAOYSA-L
XLogP6.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.22
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-[[cyclohexyl(methyl)amino]methyl]-6-fluorophenol
CID 112616052
2-[[cyclopentyl(methyl)amino]methyl]-6-methoxyphenol
CID 82974737
2-tert-butyl-6-[[cyclopentyl(methyl)amino]-dimethylsilyl]phenol
CID 123383962
2-tert-butyl-6-[(N,2,6-trimethylanilino)methyl]phenol
CID 140654230
bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium
CID 139252629
2-[[cyclohexyl-[2-(methylamino)ethyl]amino]methyl]-6-(trifluoromethyl)phenol
CID 162596407
2-tert-butyl-6-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol
CID 140795252
CID 11225844
CID 11225844
2-tert-butyl-6-[dimethyl-[methyl(oxolan-2-yl)amino]silyl]phenol;dichlorozirconium
CID 123300836
N-[(2-chloro-3-pyridinyl)methyl]-N-methylcycloheptanamine
CID 62470734
1-tert-butyl-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111077961
2,4-dichloro-6-[[cyclopentyl(methyl)amino]methyl]phenol
CID 82974965

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium?
The IUPAC name of 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium (CID 123752097) is 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium.
What is the SMILES notation for 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium?
The canonical SMILES for 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium is CN(Cc1cccc(C(C)(C)C)c1O)C1CCCCCC1.Cl[Zr]Cl.
What is the InChIKey of 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium?
The InChIKey is AUQMRGSNFLHULY-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H31NO.2ClH.Zr/c1-19(2,3)17-13-9-10-15(18(17)21)14-20(4)16-11-7-5-6-8-12-16;;;/h9-10,13,16,21H,5-8,11-12,14H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium?
2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium has a molecular weight of 451.59 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium is sourced from PubChem (CID 123752097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).