3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine

C21H41N3 — CID 167191019

IUPAC3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine
SMILESCC(C)/N=C1\CCC2CC(C)(N)CCCCCCCC2N1C(C)C
InChIInChI=1S/C21H41N3/c1-16(2)23-20-13-12-18-15-21(5,22)14-10-8-6-7-9-11-19(18)24(20)17(3)4/h16-19H,6-15,22H2,1-5H3/b23-20+
InChIKeyMWKLIHPXTPTKFX-BSYVCWPDSA-N
MW335.58 g/mol
LogP5.13
Rot. Bonds2

About 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine

3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine (PubChem CID 167191019) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine.

Molecular Properties

Compound Name3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine
PubChem CID167191019
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine
SMILESCC(C)/N=C1\CCC2CC(C)(N)CCCCCCCC2N1C(C)C
InChIInChI=1S/C21H41N3/c1-16(2)23-20-13-12-18-15-21(5,22)14-10-8-6-7-9-11-19(18)24(20)17(3)4/h16-19H,6-15,22H2,1-5H3/b23-20+
InChIKeyMWKLIHPXTPTKFX-BSYVCWPDSA-N
XLogP5.13
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine?
The IUPAC name of 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine (CID 167191019) is 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine.
What is the SMILES notation for 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine?
The canonical SMILES for 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine is CC(C)/N=C1\CCC2CC(C)(N)CCCCCCCC2N1C(C)C.
What is the InChIKey of 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine?
The InChIKey is MWKLIHPXTPTKFX-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H41N3/c1-16(2)23-20-13-12-18-15-21(5,22)14-10-8-6-7-9-11-19(18)24(20)17(3)4/h16-19H,6-15,22H2,1-5H3/b23-20+.
What are the key properties of 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine?
3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine has a molecular weight of 335.58 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-12-propan-2-yl-13-propan-2-ylimino-12-azabicyclo[9.4.0]pentadecan-3-amine is sourced from PubChem (CID 167191019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).