1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane

C40H93N5 — CID 160874364

IUPAC1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCCN1.CC(C)(C)C1CCNC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCNCC1
InChIInChI=1S/C8H18N2.3C8H17N.4C2H6/c1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)7-4-5-9-6-7;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-9-7;4*1-2/h9H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;4-7H2,1-3H3;7,9H,4-6H2,1-3H3;4*1-2H3
InChIKeySMENAPBMVVVKDM-UHFFFAOYSA-N
MW644.22 g/mol
LogP10.10
Rot. Bonds

About 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane

1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane (PubChem CID 160874364) has the molecular formula C40H93N5 and a molecular weight of 644.22 g/mol. Its IUPAC name is 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane.

Molecular Properties

Compound Name1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane
PubChem CID160874364
Molecular FormulaC40H93N5
Molecular Weight644.22 g/mol
Exact Mass643.74
IUPAC Name1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCCN1.CC(C)(C)C1CCNC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCNCC1
InChIInChI=1S/C8H18N2.3C8H17N.4C2H6/c1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)7-4-5-9-6-7;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-9-7;4*1-2/h9H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;4-7H2,1-3H3;7,9H,4-6H2,1-3H3;4*1-2H3
InChIKeySMENAPBMVVVKDM-UHFFFAOYSA-N
XLogP10.10
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.22
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine
CID 126638808
N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine
CID 18727336
N-ethyl-2,2,3,4,5,7,7-heptamethyl-1-azabicyclo[2.2.1]heptan-3-amine
CID 18727337
Spiro[1-azabicyclo[2.2.1]heptane-7,3'-pyrrolidine]
CID 22291204
2-Ethyl-4-(1-ethyl-7-propan-2-yl-2,7-diazaspiro[4.4]nonan-3-yl)-9-propan-2-yl-2,9-diazaspiro[4.5]decane
CID 129100664
ethane;4-(pyrrolidin-1-ylmethyl)piperidine;(3S)-N,N,1-trimethylpyrrolidin-3-amine;(3R)-N,N,1-trimethylpyrrolidin-3-amine
CID 143999063
1-[5-(2,8-Diazaspiro[4.5]decan-2-yl)-2,5-dimethylhexan-2-yl]pyrrolidin-3-amine
CID 155392436
Ethane;1-propan-2-ylimidazolidine;1-propan-2-ylpiperazine;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine
CID 157119922
Ethane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;2-propan-2-ylpyrrolidine
CID 157497736
N,N-dimethyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;N-methyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;3-methyl-3-(2-methylpropyl)-1-propan-2-ylpyrrolidine
CID 157642277
N-ethyl-2,2,3,4,5,7,7-heptamethyl-1-azabicyclo[2.2.1]heptan-3-amine;N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine
CID 157711387
Ethane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpyrrolidine);3-propan-2-ylpyrrolidine
CID 158186733

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane?
The IUPAC name of 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane (CID 160874364) is 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane.
What is the SMILES notation for 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane?
The canonical SMILES for 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane is CC.CC.CC.CC.CC(C)(C)C1CCCN1.CC(C)(C)C1CCNC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCNCC1.
What is the InChIKey of 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane?
The InChIKey is SMENAPBMVVVKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2.3C8H17N.4C2H6/c1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)7-4-5-9-6-7;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-9-7;4*1-2/h9H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;4-7H2,1-3H3;7,9H,4-6H2,1-3H3;4*1-2H3.
What are the key properties of 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane?
1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane has a molecular weight of 644.22 g/mol, XLogP of 10.10, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpiperazine;1-tert-butylpyrrolidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine;ethane is sourced from PubChem (CID 160874364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).