(1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol

C21H28N2O2 — CID 110155501

IUPAC(1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol
SMILESCN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)CC[C@H]1N
InChIInChI=1S/C21H28N2O2/c1-23(15-14-16-8-4-2-5-9-16)20-18(22)12-13-19(21(20)24)25-17-10-6-3-7-11-17/h2-11,18-21,24H,12-15,22H2,1H3/t18-,19-,20+,21+/m1/s1
InChIKeyQVTLINUOFZBNCF-CGXNFDGLSA-N
MW340.47 g/mol
LogP2.46
Rot. Bonds6

About (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol

(1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol (PubChem CID 110155501) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol
PubChem CID110155501
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol
SMILESCN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)CC[C@H]1N
InChIInChI=1S/C21H28N2O2/c1-23(15-14-16-8-4-2-5-9-16)20-18(22)12-13-19(21(20)24)25-17-10-6-3-7-11-17/h2-11,18-21,24H,12-15,22H2,1H3/t18-,19-,20+,21+/m1/s1
InChIKeyQVTLINUOFZBNCF-CGXNFDGLSA-N
XLogP2.46
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol with MolForge

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Related Compounds

(1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol
CID 110146179
4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide
CID 110147140
1-N-methyl-1-N-(2-phenylethyl)cyclobutane-1,3-diamine
CID 80561805
2-N,4-dimethyl-2-N-(2-phenylethyl)cyclohexane-1,2-diamine
CID 65486260
(1R,2S,3R,5R)-3-amino-2-[benzyl(methyl)amino]-5-(2-fluorophenoxy)cyclopentan-1-ol
CID 110155484
2-amino-5-pyridin-4-yloxycyclopentan-1-ol
CID 19850207
(2S,3S,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162796954
4-[methyl(2-phenylethyl)amino]pyrrolidin-3-ol
CID 65487607
(1R,2S,3R,5R)-3-amino-5-(4-fluorophenoxy)-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol
CID 110155470
2-[[methyl(2-phenylethyl)amino]methyl]cyclopentan-1-amine
CID 65487102
tert-butyl N-[(1R,2S,3R,4R)-2-[(4-chlorophenyl)methyl-methylamino]-3-hydroxy-4-phenoxycyclohexyl]carbamate
CID 129458260
tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate
CID 129453726

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol (CID 110155501) is (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol is CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)CC[C@H]1N.
What is the InChIKey of (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol?
The InChIKey is QVTLINUOFZBNCF-CGXNFDGLSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-23(15-14-16-8-4-2-5-9-16)20-18(22)12-13-19(21(20)24)25-17-10-6-3-7-11-17/h2-11,18-21,24H,12-15,22H2,1H3/t18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol?
(1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol has a molecular weight of 340.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R)-3-amino-2-[methyl(2-phenylethyl)amino]-6-phenoxycyclohexan-1-ol is sourced from PubChem (CID 110155501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).