3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol

C14H18Cl2N2O — CID 171296427

IUPAC3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
SMILESOc1cc(Cl)cc(Cl)c1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C14H18Cl2N2O/c15-10-7-11(16)13(12(19)8-10)14(9-1-2-9)18-5-3-17-4-6-18/h7-9,14,17,19H,1-6H2/t14-/m1/s1
InChIKeyNNWNTUIJXMRUGQ-CQSZACIVSA-N
MW301.22 g/mol
LogP3.06
Rot. Bonds3

About 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol

3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol (PubChem CID 171296427) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
PubChem CID171296427
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
SMILESOc1cc(Cl)cc(Cl)c1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C14H18Cl2N2O/c15-10-7-11(16)13(12(19)8-10)14(9-1-2-9)18-5-3-17-4-6-18/h7-9,14,17,19H,1-6H2/t14-/m1/s1
InChIKeyNNWNTUIJXMRUGQ-CQSZACIVSA-N
XLogP3.06
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.06
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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Related Compounds

2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol
CID 171284672
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol
CID 171301248
2,4-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171284821
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171301249
3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171283799
3,5-dichloro-2-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171177550
4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171283334
1-[(S)-(4-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171166960
3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171297931
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
1-[(S)-cyclopropyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171275931
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300132

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol (CID 171296427) is 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol is Oc1cc(Cl)cc(Cl)c1[C@@H](C1CC1)N1CCNCC1.
What is the InChIKey of 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol?
The InChIKey is NNWNTUIJXMRUGQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c15-10-7-11(16)13(12(19)8-10)14(9-1-2-9)18-5-3-17-4-6-18/h7-9,14,17,19H,1-6H2/t14-/m1/s1.
What are the key properties of 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol?
3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol has a molecular weight of 301.22 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171296427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).