4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol

C16H24N2O — CID 175933225

IUPAC4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol
SMILESC[C@@H]1CN(Cc2cc(C3CC3)ccc2O)C[C@H](C)N1
InChIInChI=1S/C16H24N2O/c1-11-8-18(9-12(2)17-11)10-15-7-14(13-3-4-13)5-6-16(15)19/h5-7,11-13,17,19H,3-4,8-10H2,1-2H3/t11-,12+
InChIKeyLBKLGBBPPVSGJJ-TXEJJXNPSA-N
MW260.38 g/mol
LogP2.45
Rot. Bonds3

About 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol

4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol (PubChem CID 175933225) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol
PubChem CID175933225
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol
SMILESC[C@@H]1CN(Cc2cc(C3CC3)ccc2O)C[C@H](C)N1
InChIInChI=1S/C16H24N2O/c1-11-8-18(9-12(2)17-11)10-15-7-14(13-3-4-13)5-6-16(15)19/h5-7,11-13,17,19H,3-4,8-10H2,1-2H3/t11-,12+
InChIKeyLBKLGBBPPVSGJJ-TXEJJXNPSA-N
XLogP2.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol (CID 175933225) is 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol is C[C@@H]1CN(Cc2cc(C3CC3)ccc2O)C[C@H](C)N1.
What is the InChIKey of 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The InChIKey is LBKLGBBPPVSGJJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11-8-18(9-12(2)17-11)10-15-7-14(13-3-4-13)5-6-16(15)19/h5-7,11-13,17,19H,3-4,8-10H2,1-2H3/t11-,12+.
What are the key properties of 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol has a molecular weight of 260.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol is sourced from PubChem (CID 175933225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).