N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine

C22H34N2 — CID 162829453

IUPACN-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine
SMILESCNCC1CN1C1C=CCC2(C)C13CCC(C)C21CCC(C)=C1C3
InChIInChI=1S/C22H34N2/c1-15-7-11-22-16(2)8-10-21(12-18(15)22)19(6-5-9-20(21,22)3)24-14-17(24)13-23-4/h5-6,16-17,19,23H,7-14H2,1-4H3
InChIKeyYKMCBIXVHAACBC-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.14
Rot. Bonds3

About N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine

N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine (PubChem CID 162829453) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine
PubChem CID162829453
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC NameN-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine
SMILESCNCC1CN1C1C=CCC2(C)C13CCC(C)C21CCC(C)=C1C3
InChIInChI=1S/C22H34N2/c1-15-7-11-22-16(2)8-10-21(12-18(15)22)19(6-5-9-20(21,22)3)24-14-17(24)13-23-4/h5-6,16-17,19,23H,7-14H2,1-4H3
InChIKeyYKMCBIXVHAACBC-UHFFFAOYSA-N
XLogP4.14
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine (CID 162829453) is N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine is CNCC1CN1C1C=CCC2(C)C13CCC(C)C21CCC(C)=C1C3.
What is the InChIKey of N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine?
The InChIKey is YKMCBIXVHAACBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2/c1-15-7-11-22-16(2)8-10-21(12-18(15)22)19(6-5-9-20(21,22)3)24-14-17(24)13-23-4/h5-6,16-17,19,23H,7-14H2,1-4H3.
What are the key properties of N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine?
N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine has a molecular weight of 326.53 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(2,10,13-trimethyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridin-2-yl]methanamine is sourced from PubChem (CID 162829453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).