trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol

C20H27NO — CID 138391916

IUPACtrans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol
SMILESO[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1NCC1CCCC1
InChIInChI=1S/C20H27NO/c22-20(15-13-17-8-2-1-3-9-17)14-7-6-12-19(20)21-16-18-10-4-5-11-18/h1-3,8-9,18-19,21-22H,4-7,10-12,14,16H2/t19-,20+/m0/s1
InChIKeyNDFFIAMOVQWVJI-VQTJNVASSA-N
MW297.44 g/mol
LogP3.49
Rot. Bonds3

About trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol

trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol (PubChem CID 138391916) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol
PubChem CID138391916
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Nametrans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol
SMILESO[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1NCC1CCCC1
InChIInChI=1S/C20H27NO/c22-20(15-13-17-8-2-1-3-9-17)14-7-6-12-19(20)21-16-18-10-4-5-11-18/h1-3,8-9,18-19,21-22H,4-7,10-12,14,16H2/t19-,20+/m0/s1
InChIKeyNDFFIAMOVQWVJI-VQTJNVASSA-N
XLogP3.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol (CID 138391916) is trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol is O[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1NCC1CCCC1.
What is the InChIKey of trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol?
The InChIKey is NDFFIAMOVQWVJI-VQTJNVASSA-N. The full InChI is InChI=1S/C20H27NO/c22-20(15-13-17-8-2-1-3-9-17)14-7-6-12-19(20)21-16-18-10-4-5-11-18/h1-3,8-9,18-19,21-22H,4-7,10-12,14,16H2/t19-,20+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol?
trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol has a molecular weight of 297.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(cyclopentylmethylamino)-1-(2-phenylethynyl)cyclohexan-1-ol is sourced from PubChem (CID 138391916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).