1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine

C37H78N6 — CID 158808727

IUPAC1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine
SMILESCC(C)(C)C1=CCNCC1.CC(C)(C)C1CCNCC1.CC(C)(C)N1CCNCC1.CN(C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H24N2.C9H19N.C9H17N.C8H18N2/c1-11(2,3)13-8-6-10(7-9-13)12(4)5;2*1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10/h10H,6-9H2,1-5H3;8,10H,4-7H2,1-3H3;4,10H,5-7H2,1-3H3;9H,4-7H2,1-3H3
InChIKeyIUKGESIMJNSQOH-UHFFFAOYSA-N
MW607.07 g/mol
LogP6.49
Rot. Bonds1

About 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine

1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine (PubChem CID 158808727) has the molecular formula C37H78N6 and a molecular weight of 607.07 g/mol. Its IUPAC name is 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine
PubChem CID158808727
Molecular FormulaC37H78N6
Molecular Weight607.07 g/mol
Exact Mass606.63
IUPAC Name1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine
SMILESCC(C)(C)C1=CCNCC1.CC(C)(C)C1CCNCC1.CC(C)(C)N1CCNCC1.CN(C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H24N2.C9H19N.C9H17N.C8H18N2/c1-11(2,3)13-8-6-10(7-9-13)12(4)5;2*1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10/h10H,6-9H2,1-5H3;8,10H,4-7H2,1-3H3;4,10H,5-7H2,1-3H3;9H,4-7H2,1-3H3
InChIKeyIUKGESIMJNSQOH-UHFFFAOYSA-N
XLogP6.49
TPSA45.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

CID 157782583
CID 157782583
CID 158063597
CID 158063597
1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine
CID 158834320
1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);4-methyl-1,4-di(propan-2-yl)piperidine
CID 159094780
5-tert-butyl-1,6-dimethyl-3,6-dihydro-2H-pyridine;(6R)-5-tert-butyl-1,6-dimethyl-3,6-dihydro-2H-pyridine;(6S)-5-tert-butyl-1,6-dimethyl-3,6-dihydro-2H-pyridine;3-tert-butyl-1,2-dimethylpiperidine;5-tert-butyl-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine;(6S)-5-tert-butyl-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine;(6R)-5-tert-butyl-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine;3-tert-butyl-1-ethyl-2-methylpiperidine;3-tert-butyl-2-methylpiperidine;5-tert-butyl-6-methyl-1,2,3,6-tetrahydropyridine;(6S)-5-tert-butyl-6-methyl-1,2,3,6-tetrahydropyridine;(6R)-5-tert-butyl-6-methyl-1,2,3,6-tetrahydropyridine;(2R,3R)-2,3-dimethylpiperidine;(2S,3R)-2,3-dimethylpiperidine;(2R,3S)-2,3-dimethylpiperidine;(2S,3S)-2,3-dimethylpiperidine;ethane;(2S,3S)-1,2,3-trimethylpiperidine;(2R,3S)-1,2,3-trimethylpiperidine;(2S,3R)-1,2,3-trimethylpiperidine;(2R,3R)-1,2,3-trimethylpiperidine
CID 161139507
1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);ethane;4-methyl-1,4-di(propan-2-yl)piperidine
CID 161845701
CID 164115447
CID 164115447
2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine
CID 167663294

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine (CID 158808727) is 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine is CC(C)(C)C1=CCNCC1.CC(C)(C)C1CCNCC1.CC(C)(C)N1CCNCC1.CN(C)C1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine?
The InChIKey is IUKGESIMJNSQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2.C9H19N.C9H17N.C8H18N2/c1-11(2,3)13-8-6-10(7-9-13)12(4)5;2*1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10/h10H,6-9H2,1-5H3;8,10H,4-7H2,1-3H3;4,10H,5-7H2,1-3H3;9H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine?
1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine has a molecular weight of 607.07 g/mol, XLogP of 6.49, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 158808727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).