6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol

C18H29N3O — CID 171298055

IUPAC6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
SMILESCc1ccc(N)c(O)c1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C18H29N3O/c1-13-7-8-15(19)18(22)16(13)17(14-5-3-2-4-6-14)21-11-9-20-10-12-21/h7-8,14,17,20,22H,2-6,9-12,19H2,1H3/t17-/m0/s1
InChIKeyIMZBQBQSQHEASE-KRWDZBQOSA-N
MW303.45 g/mol
LogP2.81
Rot. Bonds3

About 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol

6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol (PubChem CID 171298055) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol.

Molecular Properties

Compound Name6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
PubChem CID171298055
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
SMILESCc1ccc(N)c(O)c1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C18H29N3O/c1-13-7-8-15(19)18(22)16(13)17(14-5-3-2-4-6-14)21-11-9-20-10-12-21/h7-8,14,17,20,22H,2-6,9-12,19H2,1H3/t17-/m0/s1
InChIKeyIMZBQBQSQHEASE-KRWDZBQOSA-N
XLogP2.81
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.81
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
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
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
1-[(S)-cyclohexyl-(2,6-dimethylphenyl)methyl]piperazine
CID 171277119
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171300008
4-[(R)-cyclohexyl(piperazin-1-yl)methyl]-2,6-dimethylphenol
CID 171290267
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
CID 171299212
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol?
The IUPAC name of 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol (CID 171298055) is 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol.
What is the SMILES notation for 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol?
The canonical SMILES for 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol is Cc1ccc(N)c(O)c1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol?
The InChIKey is IMZBQBQSQHEASE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13-7-8-15(19)18(22)16(13)17(14-5-3-2-4-6-14)21-11-9-20-10-12-21/h7-8,14,17,20,22H,2-6,9-12,19H2,1H3/t17-/m0/s1.
What are the key properties of 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol?
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol has a molecular weight of 303.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol is sourced from PubChem (CID 171298055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).