(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol

C14H24N2O+2 — CID 6590867

IUPAC(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol
SMILESC[NH+]1CCC[NH+](C[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C14H22N2O/c1-15-8-5-9-16(11-10-15)12-14(17)13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3/p+2/t14-/m0/s1
InChIKeyDFGYEERMFFUZDK-AWEZNQCLSA-P
MW236.36 g/mol
LogP-1.48
Rot. Bonds3

About (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol

(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol (PubChem CID 6590867) has the molecular formula C14H24N2O+2 and a molecular weight of 236.36 g/mol. Its IUPAC name is (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol
PubChem CID6590867
Molecular FormulaC14H24N2O+2
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol
SMILESC[NH+]1CCC[NH+](C[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C14H22N2O/c1-15-8-5-9-16(11-10-15)12-14(17)13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3/p+2/t14-/m0/s1
InChIKeyDFGYEERMFFUZDK-AWEZNQCLSA-P
XLogP-1.48
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7036635
1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-1-ium-4-carboxylate
CID 7175742
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate
CID 6956995
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride
CID 13724
2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol
CID 2428015
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356
(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
CID 9248094
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol?
The IUPAC name of (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol (CID 6590867) is (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol.
What is the SMILES notation for (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol?
The canonical SMILES for (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol is C[NH+]1CCC[NH+](C[C@H](O)c2ccccc2)CC1.
What is the InChIKey of (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol?
The InChIKey is DFGYEERMFFUZDK-AWEZNQCLSA-P. The full InChI is InChI=1S/C14H22N2O/c1-15-8-5-9-16(11-10-15)12-14(17)13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3/p+2/t14-/m0/s1.
What are the key properties of (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol?
(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol has a molecular weight of 236.36 g/mol, XLogP of -1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol is sourced from PubChem (CID 6590867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).