N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C15H31N3 — CID 67662818

IUPACN,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.CCN(CC)CC
InChIInChI=1S/C9H16N2.C6H15N/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-4-7(5-2)6-3/h1-8H2;4-6H2,1-3H3
InChIKeyTWOWCWHMYCUKRN-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.01
Rot. Bonds3

About N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 67662818) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound NameN,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID67662818
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC NameN,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.CCN(CC)CC
InChIInChI=1S/C9H16N2.C6H15N/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-4-7(5-2)6-3/h1-8H2;4-6H2,1-3H3
InChIKeyTWOWCWHMYCUKRN-UHFFFAOYSA-N
XLogP3.01
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid
CID 66552979
acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 22623619
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
CID 157342676
nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 173166418
acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
CID 67501262
CID 11262251
CID 11262251
4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 157486714
3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-c]pyrimidine
CID 19902665
3-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine
CID 22670666
CID 123518853
CID 123518853
1,2-dimethyl-5,6,7,8-tetrahydro-4H-1,3-diazocine
CID 166904539
N-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N',N'-diethylethane-1,2-diamine
CID 62870217

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 67662818) is N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C1CCC2=NCCCN2CC1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is TWOWCWHMYCUKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C6H15N/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-4-7(5-2)6-3/h1-8H2;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 253.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 67662818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).