N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine

C18H26BrN — CID 123830216

IUPACN-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine
SMILESCCC1CC2CCCC(NCc3ccc(Br)cc3)(C1)C2
InChIInChI=1S/C18H26BrN/c1-2-14-10-16-4-3-9-18(11-14,12-16)20-13-15-5-7-17(19)8-6-15/h5-8,14,16,20H,2-4,9-13H2,1H3
InChIKeyCBGRJKVJTOCLTB-UHFFFAOYSA-N
MW336.32 g/mol
LogP5.29
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine

N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine (PubChem CID 123830216) has the molecular formula C18H26BrN and a molecular weight of 336.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine
PubChem CID123830216
Molecular FormulaC18H26BrN
Molecular Weight336.32 g/mol
Exact Mass335.12
IUPAC NameN-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine
SMILESCCC1CC2CCCC(NCc3ccc(Br)cc3)(C1)C2
InChIInChI=1S/C18H26BrN/c1-2-14-10-16-4-3-9-18(11-14,12-16)20-13-15-5-7-17(19)8-6-15/h5-8,14,16,20H,2-4,9-13H2,1H3
InChIKeyCBGRJKVJTOCLTB-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine (CID 123830216) is N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine is CCC1CC2CCCC(NCc3ccc(Br)cc3)(C1)C2.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine?
The InChIKey is CBGRJKVJTOCLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN/c1-2-14-10-16-4-3-9-18(11-14,12-16)20-13-15-5-7-17(19)8-6-15/h5-8,14,16,20H,2-4,9-13H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine?
N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine has a molecular weight of 336.32 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-ethylbicyclo[3.3.1]nonan-1-amine is sourced from PubChem (CID 123830216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).