N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

C19H26N2 — CID 61240413

IUPACN-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESC#Cc1cccc(NC2C3CCCC2CN(C(C)C)C3)c1
InChIInChI=1S/C19H26N2/c1-4-15-7-5-10-18(11-15)20-19-16-8-6-9-17(19)13-21(12-16)14(2)3/h1,5,7,10-11,14,16-17,19-20H,6,8-9,12-13H2,2-3H3
InChIKeyVUMOPOGTQSRZRV-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.59
Rot. Bonds3

About N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 61240413) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
PubChem CID61240413
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC NameN-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESC#Cc1cccc(NC2C3CCCC2CN(C(C)C)C3)c1
InChIInChI=1S/C19H26N2/c1-4-15-7-5-10-18(11-15)20-19-16-8-6-9-17(19)13-21(12-16)14(2)3/h1,5,7,10-11,14,16-17,19-20H,6,8-9,12-13H2,2-3H3
InChIKeyVUMOPOGTQSRZRV-UHFFFAOYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (CID 61240413) is N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is C#Cc1cccc(NC2C3CCCC2CN(C(C)C)C3)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is VUMOPOGTQSRZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-4-15-7-5-10-18(11-15)20-19-16-8-6-9-17(19)13-21(12-16)14(2)3/h1,5,7,10-11,14,16-17,19-20H,6,8-9,12-13H2,2-3H3.
What are the key properties of N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 282.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 61240413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).