3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide

C14H27N3 — CID 102726631

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide
SMILES[H]/N=C(\N)CC(CC)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H27N3/c1-2-12(10-14(15)16)17-9-5-7-11-6-3-4-8-13(11)17/h11-13H,2-10H2,1H3,(H3,15,16)/t11-,12?,13-/m1/s1
InChIKeyKQBLWBFTUHECNT-LKOMHFJYSA-N
MW237.39 g/mol
LogP2.75
Rot. Bonds4

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide (PubChem CID 102726631) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide
PubChem CID102726631
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide
SMILES[H]/N=C(\N)CC(CC)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H27N3/c1-2-12(10-14(15)16)17-9-5-7-11-6-3-4-8-13(11)17/h11-13H,2-10H2,1H3,(H3,15,16)/t11-,12?,13-/m1/s1
InChIKeyKQBLWBFTUHECNT-LKOMHFJYSA-N
XLogP2.75
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentanimidamide
CID 43628265
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide
CID 43620437
3-[2-(2-hydroxyethyl)piperidin-1-yl]pentanimidamide
CID 43368010
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanimidamide
CID 65320528
2-(2-cyclopentylpyrrolidin-1-yl)-N-ethylbutan-1-amine
CID 62431511
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propan-2-ylbutan-1-amine
CID 62432597
3-(4-piperidin-1-ylpiperidin-1-yl)pentanimidamide
CID 61242438
3-(3,4-dihydroxypyrrolidin-1-yl)pentanimidamide
CID 106669793
3-(3-hydroxypyrrolidin-1-yl)pentanimidamide
CID 62943568
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pentan-1-amine
CID 82747112
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide
CID 82750382
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pentanimidamide
CID 66392705

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide (CID 102726631) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide is [H]/N=C(\N)CC(CC)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide?
The InChIKey is KQBLWBFTUHECNT-LKOMHFJYSA-N. The full InChI is InChI=1S/C14H27N3/c1-2-12(10-14(15)16)17-9-5-7-11-6-3-4-8-13(11)17/h11-13H,2-10H2,1H3,(H3,15,16)/t11-,12?,13-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide has a molecular weight of 237.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide is sourced from PubChem (CID 102726631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).