(1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol

C15H23NO4 — CID 155497026

IUPAC(1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol
SMILESCOc1ccc(CN[C@@H]2CC[C@@H](O)[C@H]2O)c(OC)c1C
InChIInChI=1S/C15H23NO4/c1-9-13(19-2)7-4-10(15(9)20-3)8-16-11-5-6-12(17)14(11)18/h4,7,11-12,14,16-18H,5-6,8H2,1-3H3/t11-,12-,14+/m1/s1
InChIKeyCBTVYOGENNDVDX-BZPMIXESSA-N
MW281.35 g/mol
LogP0.99
Rot. Bonds5

About (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol

(1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol (PubChem CID 155497026) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol
PubChem CID155497026
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol
SMILESCOc1ccc(CN[C@@H]2CC[C@@H](O)[C@H]2O)c(OC)c1C
InChIInChI=1S/C15H23NO4/c1-9-13(19-2)7-4-10(15(9)20-3)8-16-11-5-6-12(17)14(11)18/h4,7,11-12,14,16-18H,5-6,8H2,1-3H3/t11-,12-,14+/m1/s1
InChIKeyCBTVYOGENNDVDX-BZPMIXESSA-N
XLogP0.99
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidin-3-amine
CID 115118851
N-[(2,4-dimethoxy-3-methylphenyl)methyl]cyclohexanamine;oxalic acid
CID 2849724
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208814
cis-(1R,2S)-2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 124555929
N'-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylmethanediamine
CID 115226861
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
1-[(2,4-dimethoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234740
N-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-phenylcyclopropan-1-amine
CID 66629953
trans-(1S,2S)-2-[(2,3-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 94414022
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64909729
N-[(2-methoxy-3,4-dimethylphenyl)methyl]cyclopentanamine
CID 97179137

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol (CID 155497026) is (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol is COc1ccc(CN[C@@H]2CC[C@@H](O)[C@H]2O)c(OC)c1C.
What is the InChIKey of (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol?
The InChIKey is CBTVYOGENNDVDX-BZPMIXESSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-13(19-2)7-4-10(15(9)20-3)8-16-11-5-6-12(17)14(11)18/h4,7,11-12,14,16-18H,5-6,8H2,1-3H3/t11-,12-,14+/m1/s1.
What are the key properties of (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol?
(1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol has a molecular weight of 281.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-[(2,4-dimethoxy-3-methylphenyl)methylamino]cyclopentane-1,2-diol is sourced from PubChem (CID 155497026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).