N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine

C31H59N3 — CID 168883279

IUPACN-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine
SMILESC.C=CNCC.CCCNCCC.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCCCC3CCC214
InChIInChI=1S/C20H31N.C6H15N.C4H9N.CH4/c1-13(21)15-6-7-16-18(15,2)11-9-17-19-10-4-3-5-14(19)8-12-20(16,17)19;1-3-5-7-6-4-2;1-3-5-4-2;/h14-17,21H,3-12H2,1-2H3;7H,3-6H2,1-2H3;3,5H,1,4H2,2H3;1H4/b21-13+;;;
InChIKeyQUXZFSZQHWYDQS-MYZZGGKHSA-N
MW473.83 g/mol
LogP8.21
Rot. Bonds7

About N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine

N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine (PubChem CID 168883279) has the molecular formula C31H59N3 and a molecular weight of 473.83 g/mol. Its IUPAC name is N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine.

Molecular Properties

Compound NameN-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine
PubChem CID168883279
Molecular FormulaC31H59N3
Molecular Weight473.83 g/mol
Exact Mass473.47
IUPAC NameN-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine
SMILESC.C=CNCC.CCCNCCC.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCCCC3CCC214
InChIInChI=1S/C20H31N.C6H15N.C4H9N.CH4/c1-13(21)15-6-7-16-18(15,2)11-9-17-19-10-4-3-5-14(19)8-12-20(16,17)19;1-3-5-7-6-4-2;1-3-5-4-2;/h14-17,21H,3-12H2,1-2H3;7H,3-6H2,1-2H3;3,5H,1,4H2,2H3;1H4/b21-13+;;;
InChIKeyQUXZFSZQHWYDQS-MYZZGGKHSA-N
XLogP8.21
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.83
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine with MolForge

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Related Compounds

1-(5,15-dimethyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl)ethanimine;N-ethenylethanamine;molecular hydrogen;N-propan-2-ylpropan-1-amine
CID 168883397
2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane
CID 168883472
8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium
CID 168883519
ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde
CID 168883632
ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one
CID 168883991
ethane;17-ethanimidoyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-amine;methanol;molecular hydrogen;trimethyl-[2-(prop-2-enylamino)ethyl-propylamino]azanium
CID 168883156
3-[1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]ethylideneamino]-N-[2-(5-methylpyrrolidin-2-yl)ethyl]propan-1-amine
CID 168883985
ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide
CID 168883737
N-[(1-cycloheptylcyclohexyl)methyl]propan-1-amine
CID 82933014
N-fluoromethanamine;formaldehyde;methane;propan-1-amine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883548
2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
CID 168883477
N'-[(2,2-dimethylcyclohexyl)methyl]-N-propylethane-1,2-diamine
CID 107178371

Frequently Asked Questions

What is the IUPAC name of N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine?
The IUPAC name of N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine (CID 168883279) is N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine.
What is the SMILES notation for N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine?
The canonical SMILES for N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine is C.C=CNCC.CCCNCCC.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCCCC3CCC214.
What is the InChIKey of N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine?
The InChIKey is QUXZFSZQHWYDQS-MYZZGGKHSA-N. The full InChI is InChI=1S/C20H31N.C6H15N.C4H9N.CH4/c1-13(21)15-6-7-16-18(15,2)11-9-17-19-10-4-3-5-14(19)8-12-20(16,17)19;1-3-5-7-6-4-2;1-3-5-4-2;/h14-17,21H,3-12H2,1-2H3;7H,3-6H2,1-2H3;3,5H,1,4H2,2H3;1H4/b21-13+;;;.
What are the key properties of N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine?
N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine has a molecular weight of 473.83 g/mol, XLogP of 8.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine is sourced from PubChem (CID 168883279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).