N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine

C17H26BrN — CID 65091284

IUPACN-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C17H26BrN/c1-3-5-14-6-4-7-15(11-9-14)19-16-10-8-13(2)17(18)12-16/h8,10,12,14-15,19H,3-7,9,11H2,1-2H3
InChIKeyLLLAZYFWTUTJLM-UHFFFAOYSA-N
MW324.31 g/mol
LogP5.92
Rot. Bonds4

About N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine

N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine (PubChem CID 65091284) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine
PubChem CID65091284
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC NameN-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C17H26BrN/c1-3-5-14-6-4-7-15(11-9-14)19-16-10-8-13(2)17(18)12-16/h8,10,12,14-15,19H,3-7,9,11H2,1-2H3
InChIKeyLLLAZYFWTUTJLM-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.31
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine (CID 65091284) is N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine is CCCC1CCCC(Nc2ccc(C)c(Br)c2)CC1.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine?
The InChIKey is LLLAZYFWTUTJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-3-5-14-6-4-7-15(11-9-14)19-16-10-8-13(2)17(18)12-16/h8,10,12,14-15,19H,3-7,9,11H2,1-2H3.
What are the key properties of N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine?
N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine has a molecular weight of 324.31 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine is sourced from PubChem (CID 65091284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).