4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride

C15H23Cl3N2O — CID 171283334

IUPAC4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
SMILESCc1cc(Cl)cc([C@H](C2CC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C15H21ClN2O.2ClH/c1-10-8-12(16)9-13(15(10)19)14(11-2-3-11)18-6-4-17-5-7-18;;/h8-9,11,14,17,19H,2-7H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyBGBJSHBXVCUFKE-UTLKBRERSA-N
MW353.72 g/mol
LogP3.55
Rot. Bonds3

About 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride

4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride (PubChem CID 171283334) has the molecular formula C15H23Cl3N2O and a molecular weight of 353.72 g/mol. Its IUPAC name is 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride.

Molecular Properties

Compound Name4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
PubChem CID171283334
Molecular FormulaC15H23Cl3N2O
Molecular Weight353.72 g/mol
Exact Mass352.09
IUPAC Name4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
SMILESCc1cc(Cl)cc([C@H](C2CC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C15H21ClN2O.2ClH/c1-10-8-12(16)9-13(15(10)19)14(11-2-3-11)18-6-4-17-5-7-18;;/h8-9,11,14,17,19H,2-7H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyBGBJSHBXVCUFKE-UTLKBRERSA-N
XLogP3.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 53.55
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

2,4-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171284821
4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171183229
1-[(R)-(4-chloro-2-methylphenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294012
1-[(S)-cyclopropyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171275931
4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171177895
4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171172752
3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171296427
4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171272117
4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300211
4-[(R)-cyclohexyl(piperazin-1-yl)methyl]-2,6-dimethylphenol
CID 171290267
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171276762

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride?
The IUPAC name of 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride (CID 171283334) is 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride.
What is the SMILES notation for 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride?
The canonical SMILES for 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride is Cc1cc(Cl)cc([C@H](C2CC2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride?
The InChIKey is BGBJSHBXVCUFKE-UTLKBRERSA-N. The full InChI is InChI=1S/C15H21ClN2O.2ClH/c1-10-8-12(16)9-13(15(10)19)14(11-2-3-11)18-6-4-17-5-7-18;;/h8-9,11,14,17,19H,2-7H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride?
4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride has a molecular weight of 353.72 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride is sourced from PubChem (CID 171283334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).