[4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium

C10H20NO+ — CID 163463714

IUPAC[4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium
SMILESCC(N)CC1=CCC([OH2+])C(C)C1
InChIInChI=1S/C10H19NO/c1-7-5-9(6-8(2)11)3-4-10(7)12/h3,7-8,10,12H,4-6,11H2,1-2H3/p+1
InChIKeyBQSZPNYMCBSREG-UHFFFAOYSA-O
MW170.28 g/mol
LogP1.17
Rot. Bonds2

About [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium

[4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium (PubChem CID 163463714) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium.

Molecular Properties

Compound Name[4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium
PubChem CID163463714
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Name[4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium
SMILESCC(N)CC1=CCC([OH2+])C(C)C1
InChIInChI=1S/C10H19NO/c1-7-5-9(6-8(2)11)3-4-10(7)12/h3,7-8,10,12H,4-6,11H2,1-2H3/p+1
InChIKeyBQSZPNYMCBSREG-UHFFFAOYSA-O
XLogP1.17
TPSA48.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Aplidiasphingosine
CID 42608352
(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
CID 91309229
(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol
CID 89393262
(1R,5R,6R)-3-(4-aminocyclohexyl)-2-(cyclohexylmethyl)-5-(2-fluoropropan-2-yl)-6-methylcyclohex-3-en-1-ol
CID 89563631
3,9-Diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol
CID 91464035
(4R,5R,E)-1-amino-4-ethyl-8-methyldec-8-en-5-ol
CID 163319732
8,16-Octadecadiene-1,3,14-triol, 2-amino-5,9,13,17-tetramethyl-, (2S,3S,5S,8E,13R,14S)-
CID 6440417
2-Amino-1-cyclohexyl-5-propan-2-ylhept-6-en-3-ol
CID 19736480
4-(2-Aminopropyl)cyclohex-4-ene-1,2-diol
CID 21325371
2-Amino-1-cyclohexylhex-5-en-3-ol
CID 53750835
(alphaS,betaS)-beta-amino-alpha-[(S)-2-isopropyl-3-butenyl]cyclohexanepropanol
CID 54059668
(1R,2S)-4-(2-aminopropyl)cyclohex-4-ene-1,2-diol
CID 54291414

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium?
The IUPAC name of [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium (CID 163463714) is [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium.
What is the SMILES notation for [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium?
The canonical SMILES for [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium is CC(N)CC1=CCC([OH2+])C(C)C1.
What is the InChIKey of [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium?
The InChIKey is BQSZPNYMCBSREG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO/c1-7-5-9(6-8(2)11)3-4-10(7)12/h3,7-8,10,12H,4-6,11H2,1-2H3/p+1.
What are the key properties of [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium?
[4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium has a molecular weight of 170.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminopropyl)-6-methylcyclohex-3-en-1-yl]oxidanium is sourced from PubChem (CID 163463714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).