6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C16H29Cl2N3O — CID 171300547

IUPAC6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCc1ccc(N)c(O)c1[C@@H](CC(C)C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H27N3O.2ClH/c1-11(2)10-14(19-8-6-18-7-9-19)15-12(3)4-5-13(17)16(15)20;;/h4-5,11,14,18,20H,6-10,17H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyXQPYGXMKHVRUSH-FMOMHUKBSA-N
MW350.33 g/mol
LogP3.12
Rot. Bonds4

About 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171300547) has the molecular formula C16H29Cl2N3O and a molecular weight of 350.33 g/mol. Its IUPAC name is 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171300547
Molecular FormulaC16H29Cl2N3O
Molecular Weight350.33 g/mol
Exact Mass349.17
IUPAC Name6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCc1ccc(N)c(O)c1[C@@H](CC(C)C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H27N3O.2ClH/c1-11(2)10-14(19-8-6-18-7-9-19)15-12(3)4-5-13(17)16(15)20;;/h4-5,11,14,18,20H,6-10,17H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyXQPYGXMKHVRUSH-FMOMHUKBSA-N
XLogP3.12
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.12
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-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
CID 171300529
3,5-dimethyl-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285589
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298041
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
CID 171298055
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687
2-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171281836
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
CID 171301666
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171300547) is 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is Cc1ccc(N)c(O)c1[C@@H](CC(C)C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is XQPYGXMKHVRUSH-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H27N3O.2ClH/c1-11(2)10-14(19-8-6-18-7-9-19)15-12(3)4-5-13(17)16(15)20;;/h4-5,11,14,18,20H,6-10,17H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 350.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171300547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).