cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol

C11H23NO — CID 90662650

IUPACcis-(1R,2S)-2-(butylamino)cycloheptan-1-ol
SMILESCCCCN[C@H]1CCCCC[C@H]1O
InChIInChI=1S/C11H23NO/c1-2-3-9-12-10-7-5-4-6-8-11(10)13/h10-13H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyYXTSSGNNQQHRLI-WDEREUQCSA-N
MW185.31 g/mol
LogP2.07
Rot. Bonds4

About cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol

cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol (PubChem CID 90662650) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-(butylamino)cycloheptan-1-ol
PubChem CID90662650
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Namecis-(1R,2S)-2-(butylamino)cycloheptan-1-ol
SMILESCCCCN[C@H]1CCCCC[C@H]1O
InChIInChI=1S/C11H23NO/c1-2-3-9-12-10-7-5-4-6-8-11(10)13/h10-13H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyYXTSSGNNQQHRLI-WDEREUQCSA-N
XLogP2.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol?
The IUPAC name of cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol (CID 90662650) is cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol is CCCCN[C@H]1CCCCC[C@H]1O.
What is the InChIKey of cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol?
The InChIKey is YXTSSGNNQQHRLI-WDEREUQCSA-N. The full InChI is InChI=1S/C11H23NO/c1-2-3-9-12-10-7-5-4-6-8-11(10)13/h10-13H,2-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol?
cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol has a molecular weight of 185.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol is sourced from PubChem (CID 90662650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).