9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine

C16H33F2N3 — CID 166940458

IUPAC9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine
SMILESCC(C)N(N)C1CCCC(C)(C(C)C)CCC(F)(F)C1N
InChIInChI=1S/C16H33F2N3/c1-11(2)15(5)8-6-7-13(21(20)12(3)4)14(19)16(17,18)10-9-15/h11-14H,6-10,19-20H2,1-5H3
InChIKeyRUDOJYPJLHXCMZ-UHFFFAOYSA-N
MW305.46 g/mol
LogP3.53
Rot. Bonds3

About 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine

9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine (PubChem CID 166940458) has the molecular formula C16H33F2N3 and a molecular weight of 305.46 g/mol. Its IUPAC name is 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine.

Molecular Properties

Compound Name9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine
PubChem CID166940458
Molecular FormulaC16H33F2N3
Molecular Weight305.46 g/mol
Exact Mass305.26
IUPAC Name9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine
SMILESCC(C)N(N)C1CCCC(C)(C(C)C)CCC(F)(F)C1N
InChIInChI=1S/C16H33F2N3/c1-11(2)15(5)8-6-7-13(21(20)12(3)4)14(19)16(17,18)10-9-15/h11-14H,6-10,19-20H2,1-5H3
InChIKeyRUDOJYPJLHXCMZ-UHFFFAOYSA-N
XLogP3.53
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine?
The IUPAC name of 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine (CID 166940458) is 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine.
What is the SMILES notation for 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine?
The canonical SMILES for 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine is CC(C)N(N)C1CCCC(C)(C(C)C)CCC(F)(F)C1N.
What is the InChIKey of 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine?
The InChIKey is RUDOJYPJLHXCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33F2N3/c1-11(2)15(5)8-6-7-13(21(20)12(3)4)14(19)16(17,18)10-9-15/h11-14H,6-10,19-20H2,1-5H3.
What are the key properties of 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine?
9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine has a molecular weight of 305.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[amino(propan-2-yl)amino]-2,2-difluoro-5-methyl-5-propan-2-ylcyclononan-1-amine is sourced from PubChem (CID 166940458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).