6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

C17H29Cl2N3O2 — CID 171300539

IUPAC6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCc1ccc(N)c(O)c1[C@@H](C1CCOCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-12-2-3-14(18)17(21)15(12)16(13-4-10-22-11-5-13)20-8-6-19-7-9-20;;/h2-3,13,16,19,21H,4-11,18H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyUDIDJXJDJMVVOY-GGMCWBHBSA-N
MW378.34 g/mol
LogP2.50
Rot. Bonds3

About 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171300539) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171300539
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCc1ccc(N)c(O)c1[C@@H](C1CCOCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-12-2-3-14(18)17(21)15(12)16(13-4-10-22-11-5-13)20-8-6-19-7-9-20;;/h2-3,13,16,19,21H,4-11,18H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyUDIDJXJDJMVVOY-GGMCWBHBSA-N
XLogP2.50
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
CID 171298055
3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272954
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
CID 171277967
1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride
CID 171294989
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171300008
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
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
6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300547
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171300539) is 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cc1ccc(N)c(O)c1[C@@H](C1CCOCC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is UDIDJXJDJMVVOY-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-12-2-3-14(18)17(21)15(12)16(13-4-10-22-11-5-13)20-8-6-19-7-9-20;;/h2-3,13,16,19,21H,4-11,18H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171300539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).