trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol

C9H16ClNO — CID 94415870

IUPACtrans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol
SMILESC=C(Cl)CN[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C9H16ClNO/c1-7(10)6-11-8-4-2-3-5-9(8)12/h8-9,11-12H,1-6H2/t8-,9-/m0/s1
InChIKeyLZFIGPFZCGADGK-IUCAKERBSA-N
MW189.69 g/mol
LogP1.63
Rot. Bonds3

About trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol

trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol (PubChem CID 94415870) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol
PubChem CID94415870
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Nametrans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol
SMILESC=C(Cl)CN[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C9H16ClNO/c1-7(10)6-11-8-4-2-3-5-9(8)12/h8-9,11-12H,1-6H2/t8-,9-/m0/s1
InChIKeyLZFIGPFZCGADGK-IUCAKERBSA-N
XLogP1.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol (CID 94415870) is trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol is C=C(Cl)CN[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol?
The InChIKey is LZFIGPFZCGADGK-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-7(10)6-11-8-4-2-3-5-9(8)12/h8-9,11-12H,1-6H2/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol?
trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol has a molecular weight of 189.69 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-chloroprop-2-enylamino)cyclohexan-1-ol is sourced from PubChem (CID 94415870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).