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

C11H24ClNO — CID 90662649

IUPACcis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride
SMILESCCCCN[C@H]1CCCCC[C@H]1O.Cl
InChIInChI=1S/C11H23NO.ClH/c1-2-3-9-12-10-7-5-4-6-8-11(10)13;/h10-13H,2-9H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyNIFGWMNPZGHJDG-VZXYPILPSA-N
MW221.77 g/mol
LogP2.49
Rot. Bonds4

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

cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride (PubChem CID 90662649) has the molecular formula C11H24ClNO and a molecular weight of 221.77 g/mol. Its IUPAC name is cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride
PubChem CID90662649
Molecular FormulaC11H24ClNO
Molecular Weight221.77 g/mol
Exact Mass221.15
IUPAC Namecis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride
SMILESCCCCN[C@H]1CCCCC[C@H]1O.Cl
InChIInChI=1S/C11H23NO.ClH/c1-2-3-9-12-10-7-5-4-6-8-11(10)13;/h10-13H,2-9H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyNIFGWMNPZGHJDG-VZXYPILPSA-N
XLogP2.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.77
LogP ≤ 52.49
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;hydrochloride?
The IUPAC name of cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride (CID 90662649) is cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride.
What is the SMILES notation for cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride?
The canonical SMILES for cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride is CCCCN[C@H]1CCCCC[C@H]1O.Cl.
What is the InChIKey of cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride?
The InChIKey is NIFGWMNPZGHJDG-VZXYPILPSA-N. The full InChI is InChI=1S/C11H23NO.ClH/c1-2-3-9-12-10-7-5-4-6-8-11(10)13;/h10-13H,2-9H2,1H3;1H/t10-,11+;/m0./s1.
What are the key properties of cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride?
cis-(1R,2S)-2-(butylamino)cycloheptan-1-ol;hydrochloride has a molecular weight of 221.77 g/mol, XLogP of 2.49, 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;hydrochloride is sourced from PubChem (CID 90662649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).