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

C31H57N3 — CID 168883397

IUPAC1-(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
SMILESC=CNCC.CCCNC(C)C.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCC(C)CC3=CCC214.[H][H]
InChIInChI=1S/C21H31N.C6H15N.C4H9N.H2/c1-13-6-10-20-15(12-13)7-11-21(20)17-5-4-16(14(2)22)19(17,3)9-8-18(20)21;1-4-5-7-6(2)3;1-3-5-4-2;/h7,13,16-18,22H,4-6,8-12H2,1-3H3;6-7H,4-5H2,1-3H3;3,5H,1,4H2,2H3;1H/b22-14+;;;
InChIKeyVCGMVZKUGXZTAL-UZCIDVFDSA-N
MW471.82 g/mol
LogP7.98
Rot. Bonds6

About 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

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 (PubChem CID 168883397) has the molecular formula C31H57N3 and a molecular weight of 471.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID168883397
Molecular FormulaC31H57N3
Molecular Weight471.82 g/mol
Exact Mass471.46
IUPAC Name1-(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
SMILESC=CNCC.CCCNC(C)C.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCC(C)CC3=CCC214.[H][H]
InChIInChI=1S/C21H31N.C6H15N.C4H9N.H2/c1-13-6-10-20-15(12-13)7-11-21(20)17-5-4-16(14(2)22)19(17,3)9-8-18(20)21;1-4-5-7-6(2)3;1-3-5-4-2;/h7,13,16-18,22H,4-6,8-12H2,1-3H3;6-7H,4-5H2,1-3H3;3,5H,1,4H2,2H3;1H/b22-14+;;;
InChIKeyVCGMVZKUGXZTAL-UZCIDVFDSA-N
XLogP7.98
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.82
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one
CID 168883991
ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde
CID 168883632
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
1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine
CID 168883252
1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 144673656
3-[2-ethyl-3-[[5-methyl-6-(5-methylhexyl)-15-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl]methyl]but-3-enyl]-2,4,6-trimethylaniline
CID 142094968
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
2-(2,2-dimethylhydrazinyl)-N,N-diethylethanamine;ethene;methanamine;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 168883364
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
6-ethyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-ene
CID 144673630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CNCC.CCCNC(C)C.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCC(C)CC3=CCC214.[H][H].
What is the InChIKey of 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?
The InChIKey is VCGMVZKUGXZTAL-UZCIDVFDSA-N. The full InChI is InChI=1S/C21H31N.C6H15N.C4H9N.H2/c1-13-6-10-20-15(12-13)7-11-21(20)17-5-4-16(14(2)22)19(17,3)9-8-18(20)21;1-4-5-7-6(2)3;1-3-5-4-2;/h7,13,16-18,22H,4-6,8-12H2,1-3H3;6-7H,4-5H2,1-3H3;3,5H,1,4H2,2H3;1H/b22-14+;;;.
What are the key properties of 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?
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 has a molecular weight of 471.82 g/mol, XLogP of 7.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168883397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).