N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

C18H27BrN2 — CID 63419110

IUPACN-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCc1cc(Br)ccc1NC1C2CCCC1CN(C(C)C)C2
InChIInChI=1S/C18H27BrN2/c1-12(2)21-10-14-5-4-6-15(11-21)18(14)20-17-8-7-16(19)9-13(17)3/h7-9,12,14-15,18,20H,4-6,10-11H2,1-3H3
InChIKeyFHVZABXVSGPJDU-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.68
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 63419110) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
PubChem CID63419110
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC NameN-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCc1cc(Br)ccc1NC1C2CCCC1CN(C(C)C)C2
InChIInChI=1S/C18H27BrN2/c1-12(2)21-10-14-5-4-6-15(11-21)18(14)20-17-8-7-16(19)9-13(17)3/h7-9,12,14-15,18,20H,4-6,10-11H2,1-3H3
InChIKeyFHVZABXVSGPJDU-UHFFFAOYSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (CID 63419110) is N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is Cc1cc(Br)ccc1NC1C2CCCC1CN(C(C)C)C2.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is FHVZABXVSGPJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-12(2)21-10-14-5-4-6-15(11-21)18(14)20-17-8-7-16(19)9-13(17)3/h7-9,12,14-15,18,20H,4-6,10-11H2,1-3H3.
What are the key properties of N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 351.33 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 63419110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).