6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride

C15H25Cl2N3O — CID 171300529

IUPAC6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
SMILESCc1ccc(N)c(O)c1[C@@H](C1CC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-10-2-5-12(16)15(19)13(10)14(11-3-4-11)18-8-6-17-7-9-18;;/h2,5,11,14,17,19H,3-4,6-9,16H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyBPFSWFPEHATRBL-FMOMHUKBSA-N
MW334.29 g/mol
LogP2.48
Rot. Bonds3

About 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride

6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride (PubChem CID 171300529) has the molecular formula C15H25Cl2N3O and a molecular weight of 334.29 g/mol. Its IUPAC name is 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride.

Molecular Properties

Compound Name6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
PubChem CID171300529
Molecular FormulaC15H25Cl2N3O
Molecular Weight334.29 g/mol
Exact Mass333.14
IUPAC Name6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
SMILESCc1ccc(N)c(O)c1[C@@H](C1CC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-10-2-5-12(16)15(19)13(10)14(11-3-4-11)18-8-6-17-7-9-18;;/h2,5,11,14,17,19H,3-4,6-9,16H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyBPFSWFPEHATRBL-FMOMHUKBSA-N
XLogP2.48
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
CID 171298055
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171300008
6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300547
6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171297531
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301689
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298041
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride?
The IUPAC name of 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride (CID 171300529) is 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride.
What is the SMILES notation for 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride?
The canonical SMILES for 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride is Cc1ccc(N)c(O)c1[C@@H](C1CC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride?
The InChIKey is BPFSWFPEHATRBL-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H23N3O.2ClH/c1-10-2-5-12(16)15(19)13(10)14(11-3-4-11)18-8-6-17-7-9-18;;/h2,5,11,14,17,19H,3-4,6-9,16H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride?
6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride has a molecular weight of 334.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride is sourced from PubChem (CID 171300529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).