4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C32H49BrN4O6 — CID 159471683

IUPAC4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Br)ccc1O.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1O
InChIInChI=1S/C16H24N2O3.C9H18N2O2.C7H7BrO/c1-12-11-13(5-6-14(12)19)17-7-9-18(10-8-17)15(20)21-16(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-4-6(8)2-3-7(5)9/h5-6,11,19H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4,9H,1H3
InChIKeyLVWRUGQRWJMNOA-UHFFFAOYSA-N
MW665.67 g/mol
LogP6.05
Rot. Bonds1

About 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 159471683) has the molecular formula C32H49BrN4O6 and a molecular weight of 665.67 g/mol. Its IUPAC name is 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID159471683
Molecular FormulaC32H49BrN4O6
Molecular Weight665.67 g/mol
Exact Mass664.28
IUPAC Name4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Br)ccc1O.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1O
InChIInChI=1S/C16H24N2O3.C9H18N2O2.C7H7BrO/c1-12-11-13(5-6-14(12)19)17-7-9-18(10-8-17)15(20)21-16(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-4-6(8)2-3-7(5)9/h5-6,11,19H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4,9H,1H3
InChIKeyLVWRUGQRWJMNOA-UHFFFAOYSA-N
XLogP6.05
TPSA114.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
CID 157064417
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158394704
6-bromo-2-hydroxynaphthalene-1-carbaldehyde;tert-butyl 4-methylsulfonylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-hydroxy-6-(4-methylsulfonylpiperazin-1-yl)naphthalene-1-carbaldehyde;1-methylsulfonylpiperazine
CID 159736039
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane
CID 157326676
4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane
CID 159778279
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine
CID 158094171
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 159471683) is 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Br)ccc1O.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1O.
What is the InChIKey of 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is LVWRUGQRWJMNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C9H18N2O2.C7H7BrO/c1-12-11-13(5-6-14(12)19)17-7-9-18(10-8-17)15(20)21-16(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-4-6(8)2-3-7(5)9/h5-6,11,19H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4,9H,1H3.
What are the key properties of 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 665.67 g/mol, XLogP of 6.05, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 159471683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).