trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol

C16H24ClNO3 — CID 97146325

IUPACtrans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol
SMILESCOc1cc(CN(C)C[C@@H]2CCC[C@@H]2O)cc(Cl)c1OC
InChIInChI=1S/C16H24ClNO3/c1-18(10-12-5-4-6-14(12)19)9-11-7-13(17)16(21-3)15(8-11)20-2/h7-8,12,14,19H,4-6,9-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyQGXGUKNRGAGCGS-JSGCOSHPSA-N
MW313.83 g/mol
LogP2.95
Rot. Bonds6

About trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol

trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol (PubChem CID 97146325) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol
PubChem CID97146325
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Nametrans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol
SMILESCOc1cc(CN(C)C[C@@H]2CCC[C@@H]2O)cc(Cl)c1OC
InChIInChI=1S/C16H24ClNO3/c1-18(10-12-5-4-6-14(12)19)9-11-7-13(17)16(21-3)15(8-11)20-2/h7-8,12,14,19H,4-6,9-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyQGXGUKNRGAGCGS-JSGCOSHPSA-N
XLogP2.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol (CID 97146325) is trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol is COc1cc(CN(C)C[C@@H]2CCC[C@@H]2O)cc(Cl)c1OC.
What is the InChIKey of trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol?
The InChIKey is QGXGUKNRGAGCGS-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-18(10-12-5-4-6-14(12)19)9-11-7-13(17)16(21-3)15(8-11)20-2/h7-8,12,14,19H,4-6,9-10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol?
trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 313.83 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(3-chloro-4,5-dimethoxyphenyl)methyl-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 97146325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).