4-(2-aminopropyl)cyclohex-4-ene-1,2-diol

C9H17NO2 — CID 21325371

IUPAC4-(2-aminopropyl)cyclohex-4-ene-1,2-diol
SMILESCC(N)CC1=CCC(O)C(O)C1
InChIInChI=1S/C9H17NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2,6,8-9,11-12H,3-5,10H2,1H3
InChIKeyRXTPOFSLHNXFHT-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.17
Rot. Bonds2

About 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol

4-(2-aminopropyl)cyclohex-4-ene-1,2-diol (PubChem CID 21325371) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name4-(2-aminopropyl)cyclohex-4-ene-1,2-diol
PubChem CID21325371
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-(2-aminopropyl)cyclohex-4-ene-1,2-diol
SMILESCC(N)CC1=CCC(O)C(O)C1
InChIInChI=1S/C9H17NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2,6,8-9,11-12H,3-5,10H2,1H3
InChIKeyRXTPOFSLHNXFHT-UHFFFAOYSA-N
XLogP0.17
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(Methylamino)ethyl]cyclohex-4-ene-1,2-diol
CID 21325367
4-(2-Aminoethyl)cyclohex-4-ene-1,2-diol
CID 21325372
(1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol
CID 22806486
(1R,2S)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol
CID 22806487
(1R,2S)-4-(2-aminopropyl)cyclohex-4-ene-1,2-diol
CID 54291414
(2R)-4-(4-amino-2-methylcyclohexen-1-yl)butan-2-ol
CID 68026453
(1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol
CID 70601267
2-Amino-1-(4-aminocyclohexen-1-yl)ethanol
CID 89153925
1-(4-Amino-3-methylcyclohex-2-en-1-yl)butan-1-ol
CID 89153953
4-(3-Amino-3-hydroxypropyl)cyclohex-3-en-1-ol
CID 117749460
(1S)-4-(3-amino-3-hydroxypropyl)cyclohex-3-en-1-ol
CID 117783693
4-(3-Aminobutyl)cyclohex-3-en-1-ol
CID 148388262

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol?
The IUPAC name of 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol (CID 21325371) is 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol?
The canonical SMILES for 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol is CC(N)CC1=CCC(O)C(O)C1.
What is the InChIKey of 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol?
The InChIKey is RXTPOFSLHNXFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2,6,8-9,11-12H,3-5,10H2,1H3.
What are the key properties of 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol?
4-(2-aminopropyl)cyclohex-4-ene-1,2-diol has a molecular weight of 171.24 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 21325371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).