N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine

C21H38N2 — CID 123730506

IUPACN-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine
SMILESCC=CC=C(C)N1CCC2(CC1)CC2CNC(C)CCCCC
InChIInChI=1S/C21H38N2/c1-5-7-9-10-18(3)22-17-20-16-21(20)12-14-23(15-13-21)19(4)11-8-6-2/h6,8,11,18,20,22H,5,7,9-10,12-17H2,1-4H3
InChIKeyDMMRMMOCUCHFRM-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.13
Rot. Bonds9

About N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine

N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine (PubChem CID 123730506) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine
PubChem CID123730506
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC NameN-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine
SMILESCC=CC=C(C)N1CCC2(CC1)CC2CNC(C)CCCCC
InChIInChI=1S/C21H38N2/c1-5-7-9-10-18(3)22-17-20-16-21(20)12-14-23(15-13-21)19(4)11-8-6-2/h6,8,11,18,20,22H,5,7,9-10,12-17H2,1-4H3
InChIKeyDMMRMMOCUCHFRM-UHFFFAOYSA-N
XLogP5.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine with MolForge

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Related Compounds

7-[(6-methyl-2H-pyridin-1-yl)methyl]-6-azaspiro[2.5]octane
CID 141285219
ethane;1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine
CID 142237000
(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane
CID 142517086
3-cyclohexa-1,3-dien-1-yl-N-[(6-cyclohexa-1,3-dien-1-yl-6-azaspiro[2.5]octan-2-yl)methyl]propan-1-amine
CID 144360759
ethane;N-methyl-1-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-azaspiro[2.5]octan-2-yl]methanamine
CID 144360812
1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine
CID 142237001
(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine
CID 142517087
N-methyl-1-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-azaspiro[2.5]octan-2-yl]methanamine
CID 144360813
N-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methyl]prop-1-en-2-amine
CID 145629278

Frequently Asked Questions

What is the IUPAC name of N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine (CID 123730506) is N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine is CC=CC=C(C)N1CCC2(CC1)CC2CNC(C)CCCCC.
What is the InChIKey of N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine?
The InChIKey is DMMRMMOCUCHFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-5-7-9-10-18(3)22-17-20-16-21(20)12-14-23(15-13-21)19(4)11-8-6-2/h6,8,11,18,20,22H,5,7,9-10,12-17H2,1-4H3.
What are the key properties of N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine?
N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine has a molecular weight of 318.55 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine is sourced from PubChem (CID 123730506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).