2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride

C14H22Cl2N2O — CID 171274651

IUPAC2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccccc1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C14H20N2O.2ClH/c17-13-4-2-1-3-12(13)14(11-5-6-11)16-9-7-15-8-10-16;;/h1-4,11,14-15,17H,5-10H2;2*1H/t14-;;/m0../s1
InChIKeyYNRFGKDPADJICF-UTLKBRERSA-N
MW305.25 g/mol
LogP2.59
Rot. Bonds3

About 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride

2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171274651) has the molecular formula C14H22Cl2N2O and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171274651
Molecular FormulaC14H22Cl2N2O
Molecular Weight305.25 g/mol
Exact Mass304.11
IUPAC Name2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccccc1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C14H20N2O.2ClH/c17-13-4-2-1-3-12(13)14(11-5-6-11)16-9-7-15-8-10-16;;/h1-4,11,14-15,17H,5-10H2;2*1H/t14-;;/m0../s1
InChIKeyYNRFGKDPADJICF-UTLKBRERSA-N
XLogP2.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.59
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

3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171287317
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]naphthalen-1-ol;dihydrochloride
CID 171292394
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171275894
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301809
1-[(R)-cyclopropyl-(2,3-difluorophenyl)methyl]piperazine
CID 171289598
1-[(S)-cyclopentyl-(2-methylphenyl)methyl]piperazine
CID 171280314
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine
CID 171295889

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171274651) is 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cl.Cl.Oc1ccccc1[C@H](C1CC1)N1CCNCC1.
What is the InChIKey of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is YNRFGKDPADJICF-UTLKBRERSA-N. The full InChI is InChI=1S/C14H20N2O.2ClH/c17-13-4-2-1-3-12(13)14(11-5-6-11)16-9-7-15-8-10-16;;/h1-4,11,14-15,17H,5-10H2;2*1H/t14-;;/m0../s1.
What are the key properties of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 305.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171274651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).